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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.

External Resources

All Properties

Comprehensive physical and chemical properties

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

Physical Properties

Property Value Source
LogP 8.873099999999999 RDKit
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

Molar

Property Value Source
Molar Refractivity 202.1173999999997 RDKit

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