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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 Weight:
670.6800000000002 g/mol
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
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]-
Amanthrene Olive T
Amanthrene Olive S-MF
Atic Vat Olive D
Belanthrene Olive T
Benzadone Olive T
Calcoloid Olive T
Calcoloid Olive TCC
Calcoloid Olive TL
Calcoloid Olive TRRC
Caledon Olive D
Carbanthrene Olive T
Cibanone Olive S
Cibanone Olive FS
Cibanone Olive SR
Cibanone Olive SRR
C.I. Vat Black 25
Fenanthren Olive T
Fenanthren Olive T 3R
Indanthrene Olive T 3R
Indanthren Olive T
Mayvat Olive T
Mikethrene Olive T
Nihonthrene Olive T
Nyanthrene Olive T
Palanthrene Olive T
Palanthrene Olive TR
Paradone Olive T
Pernithrene Olive T
Ponsol Olive T
Ponsol Olive TR
Romantrene Olive T
Romantrene Olive FT
Sandothrene Olive NT
Solanthrene Olive T
Tinon Olive S
Tinon Olive SR
Tinon Olive SRR
Tyrian Olive I-T
Vat Grey 2Z
Vat Olive T
Vat Gray 2Z
Solanthrene Olive F-T
Helanthrene Olive BT
Helanthrene Olive T
Vat Black 25
Novatic Olive D
Navinon Olive T-U/D
Bezathren Olive T
Vat Olive Green T
Indanthrene Olive T
Anthra[2,1,9-mna]naphth[2,3-h]acridine-5,10,15(16H)-trione, 3-(1-anthraquinonylamino)-
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
C.I. 69525
Ahcovat Olive T
Identifiers:
SMILES:
O=C1c2ccccc2C(=O)c2c(Nc3ccc4c(c3)c(=O)c3ccc5c6ccc7c(c6[nH]c6ccc4c3c65)C(=O)c3ccccc3C7=O)cccc21
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
Spectral Data
NMR, IR, and Mass spectral data
1H NMR
13C NMR
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.
All Properties
Comprehensive physical and chemical properties
Physical Properties
| Property | Value | Source |
|---|---|---|
| molecular_mass | 670.68 g/mol | Legacy Database |
| cas-canonical-smile | 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 None | Legacy Database |
| cas-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 None | Legacy Database |
| cas-inchi-key | InChIKey=JACFBUVEFBYGAX-UHFFFAOYSA-N None | Legacy Database |
| cas-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 None | Legacy Database |
| LogP | 8.873099999999999 | RDKit |
Molecular
| Property | Value | Source |
|---|---|---|
| Molecular Weight | 670.6800000000002 g/mol | RDKit |
Exact
| Property | Value | Source |
|---|---|---|
| Exact Molecular Weight | 670.1528718040001 g/mol | RDKit |
Heavy
| Property | Value | Source |
|---|---|---|
| Heavy Atom Count | 52 count | RDKit |
Hydrogen
| Property | Value | Source |
|---|---|---|
| Hydrogen Bond Acceptors | 6 count | RDKit |
| Hydrogen Bond Donors | 2 count | RDKit |
Rotatable
| Property | Value | Source |
|---|---|---|
| Rotatable Bonds | 2 count | RDKit |
Aromatic
| Property | Value | Source |
|---|---|---|
| Aromatic Ring Count | 9 count | RDKit |
Topological
| Property | Value | Source |
|---|---|---|
| Topological Polar Surface Area | 113.16999999999999 Ų | RDKit |
Molar
| Property | Value | Source |
|---|---|---|
| Molar Refractivity | 202.1173999999997 | RDKit |
