Back to Search
Molecule
3-[(9,10-Dihydro-9,10-Dioxo-1-Anthracenyl)Amino]Anthra[2,1,9-Mna]Naphth[2,3-H]Acridine-5,10,15(16H)-Trione
CAS: 4395-53-3 · C45H22N2O5
2D Structure
3D Structure
Loading 3D structure...
Basic Information
- CAS Registry Number
- 4395-53-3
- Molecular Formula
- C45H22N2O5
- Molecular Mass
- 670.68 g/mol
Identifiers
CAS Registry Number
4395-53-3
SMILES
O=C1c2ccccc2C(=O)c2c(Nc3ccc4c(c3)c(=O)c3ccc5c6ccc7c(c6[nH]c6ccc4c3c65)C(=O)c3ccccc3C7=O)cccc21
InChI Key
JACFBUVEFBYGAX-UHFFFAOYSA-N
InChI
InChI=1S/C45H22N2O5/c48-41-26-6-1-3-8-28(26)44(51)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(50)33(22)20-21)25-15-17-32-39(40(25)47-35)45(52)29-9-4-2-7-27(29)42(32)49/h1-20,46-47H
Names and Synonyms
- 3-[(9,10-Dihydro-9,10-Dioxo-1-Anthracenyl)Amino]Anthra[2,1,9-Mna]Naphth[2,3-H]Acridine-5,10,15(16H)-Trione Synonym
- Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione, 3-[(9,10-dihydro-9,10-dioxo-1-anthracenyl)amino]- Synonym
- Amanthrene Olive T Synonym
- Amanthrene Olive S-MF Synonym
- Atic Vat Olive D Synonym
- Belanthrene Olive T Synonym
- Benzadone Olive T Synonym
- Calcoloid Olive T Synonym
- Calcoloid Olive TCC Synonym
- Calcoloid Olive TL Synonym
- Calcoloid Olive TRRC Synonym
- Caledon Olive D Synonym
- Carbanthrene Olive T Synonym
- Cibanone Olive S Synonym
- Cibanone Olive FS Synonym
- Cibanone Olive SR Synonym
- Cibanone Olive SRR Synonym
- C.I. Vat Black 25 Synonym
- Fenanthren Olive T Synonym
- Fenanthren Olive T 3R Synonym
- Indanthrene Olive T 3R Synonym
- Indanthren Olive T Synonym
- Mayvat Olive T Synonym
- Mikethrene Olive T Synonym
- Nihonthrene Olive T Synonym
- Nyanthrene Olive T Synonym
- Palanthrene Olive T Synonym
- Palanthrene Olive TR Synonym
- Paradone Olive T Synonym
- Pernithrene Olive T Synonym
- Ponsol Olive T Synonym
- Ponsol Olive TR Synonym
- Romantrene Olive T Synonym
- Romantrene Olive FT Synonym
- Sandothrene Olive NT Synonym
- Solanthrene Olive T Synonym
- Tinon Olive S Synonym
- Tinon Olive SR Synonym
- Tinon Olive SRR Synonym
- Tyrian Olive I-T Synonym
- Vat Grey 2Z Synonym
- Vat Olive T Synonym
- Vat Gray 2Z Synonym
- Solanthrene Olive F-T Synonym
- Helanthrene Olive BT Synonym
- Helanthrene Olive T Synonym
- Vat Black 25 Synonym
- Novatic Olive D Synonym
- Navinon Olive T-U/D Synonym
- Bezathren Olive T Synonym
- Vat Olive Green T Synonym
- Indanthrene Olive T Synonym
- Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione, 3-(1-anthraquinonylamino)- Synonym
- 3-[(9,10-Dihydro-9,10-dioxo-1-anthracenyl)amino]anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione Synonym
- C.I. 69525 Synonym
- Ahcovat Olive T Synonym
All Properties
Comprehensive physical and chemical properties
| Property | Value | Source |
|---|---|---|
| Molecular Mass | 670.68 g/mol | CAS Common Chemistry |
| 670.6800000000002 g/mol | RDKit | |
| Canonical SMILES | O=C1C=2C=CC=CC2C(=O)C=3C(=CC=CC13)NC4=CC=C5C6=CC=C7NC=8C(=CC=C9C(=O)C=%10C=CC=CC%10C(=O)C98)C%11=CC=C(C(=O)C5=C4)C6=C7%11 | CAS Common Chemistry |
| InChI | InChI=1S/C45H22N2O5/c48-41-26-6-1-3-8-28(26)44(51)38-30(41)10-5-11-34(38)46-21-12-13-22-23-18-19-35-37-24(14-16-31(36(23)37)43(50)33(22)20-21)25-15-17-32-39(40(25)47-35)45(52)29-9-4-2-7-27(29)42(32)49/h1-20,46-47H | CAS Common Chemistry |
| InChI Key | InChIKey=JACFBUVEFBYGAX-UHFFFAOYSA-N | CAS Common Chemistry |
| Name | 3-[(9,10-Dihydro-9,10-dioxo-1-anthracenyl)amino]anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione | CAS Common Chemistry |
| Heavy Atom Count | 52 | RDKit |
| Hydrogen Bond Acceptors | 6 | RDKit |
| Hydrogen Bond Donors | 2 | RDKit |
| Rotatable Bonds | 2 | RDKit |
| Aromatic Ring Count | 9 | RDKit |
| Topological Polar Surface Area | 113.16999999999999 Ų | RDKit |
| 113.17 Ų | RDKit | |
| 109.38 Ų | chempirical lib | |
| LogP | 8.873099999999999 | RDKit |
| 8.8731 | RDKit | |
| Molar Refractivity | 202.1173999999997 cm³/mol | RDKit |
| Ring Count | 11 | RDKit |
| Formal Charge | 0 | RDKit |
| Fraction Csp3 | 0.0 | RDKit |
| Exact Mass | 670.1528718040001 g/mol | RDKit |
Spectral Data
NMR, IR, and Mass spectral data
Predicting NMR spectra...
10 ppm
9
8
7
6
5
4
3
2
1
0 ppm
| Shift (ppm) | Multiplicity | Integration | Assignment |
|---|
200 ppm
180
160
140
120
100
80
60
40
20
0 ppm
| Shift (ppm) | DEPT | Assignment |
|---|
Note: These NMR spectra are predicted computationally and may differ from experimental data. Predictions are based on chemical environment analysis.
External Resources
Convert
Quick conversion
MW = 670.68 g/mol. Edit any field — others recompute live.
