1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione

C34H27BrN4O3 — CID 70539400

IUPAC1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione
SMILESCc1ccc(Nc2cc(Br)c(N)c3c2C(=O)c2c(N)c(Oc4ccccc4)cc(Nc4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C34H27BrN4O3/c1-18-8-12-20(13-9-18)38-24-16-23(35)31(36)29-27(24)34(41)30-28(33(29)40)25(39-21-14-10-19(2)11-15-21)17-26(32(30)37)42-22-6-4-3-5-7-22/h3-17,38-39H,36-37H2,1-2H3
InChIKeySACDREAVQWKHOC-UHFFFAOYSA-N
MW619.52 g/mol
LogP8.29
Rot. Bonds6

About 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione

1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione (PubChem CID 70539400) has the molecular formula C34H27BrN4O3 and a molecular weight of 619.52 g/mol. Its IUPAC name is 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione.

Molecular Properties

Compound Name1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione
PubChem CID70539400
Molecular FormulaC34H27BrN4O3
Molecular Weight619.52 g/mol
Exact Mass618.13
IUPAC Name1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione
SMILESCc1ccc(Nc2cc(Br)c(N)c3c2C(=O)c2c(N)c(Oc4ccccc4)cc(Nc4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C34H27BrN4O3/c1-18-8-12-20(13-9-18)38-24-16-23(35)31(36)29-27(24)34(41)30-28(33(29)40)25(39-21-14-10-19(2)11-15-21)17-26(32(30)37)42-22-6-4-3-5-7-22/h3-17,38-39H,36-37H2,1-2H3
InChIKeySACDREAVQWKHOC-UHFFFAOYSA-N
XLogP8.29
TPSA119.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500619.52
LogP ≤ 58.29
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'anthranil_one_A(38)', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}

Analyze 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-[4,8-diamino-5-[(4-methylphenyl)sulfonylamino]-9,10-dioxo-3,7-diphenoxyanthracen-1-yl]-4-methylbenzenesulfonamide
CID 23323267
methyl 4-[4-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]phenoxy]benzoate
CID 21195063
5-[(4-amino-3-bromo-9,10-dioxoanthracen-1-yl)amino]benzene-1,3-dicarboxylic acid;methane
CID 158998141
1-anilino-4-hydroxyanthracene-9,10-dione;1,4-bis(4-methylanilino)anthracene-9,10-dione;1,4-bis(2,4,6-trimethylanilino)anthracene-9,10-dione;1,4-diamino-2,3-diphenoxyanthracene-9,10-dione;1-hydroxy-4-(4-methylanilino)anthracene-9,10-dione
CID 160507430
1,4,5,8-tetraamino-2,6-bis(3-phenoxyphenoxy)anthracene-9,10-dione
CID 71318959
sodium 1-amino-9,10-dioxo-4-(4-phenoxyanilino)anthracene-2-sulfonate
CID 46228661
1-amino-4-anilino-2-[2-(dimethylamino)ethoxy]anthracene-9,10-dione;methane
CID 158516928
2-bromo-5-methyl-4-phenoxyaniline
CID 134607216
4-[3-[2,4-bis(4-methylanilino)phenoxy]phenoxy]-1-N,3-N-bis(4-methylphenyl)benzene-1,3-diamine
CID 54544956
1-amino-4-anilino-2-bromoanthracene-9,10-dione;14,29-dianilino-2,17-diazaheptacyclo[16.12.0.03,16.04,13.06,11.019,28.021,26]triaconta-1(30),3,6,8,10,13,15,18,21,23,25,28-dodecaene-5,12,20,27-tetrone
CID 161219906
12-(4-chlorophenoxy)-10-(4-methylanilino)-15-oxa-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(16),2,4,6,9,11,13-heptaen-8-one
CID 101061338
2-(4-methylanilino)cyclohepta-2,4,6-trien-1-one
CID 658410

Frequently Asked Questions

What is the IUPAC name of 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione?
The IUPAC name of 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione (CID 70539400) is 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione.
What is the SMILES notation for 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione?
The canonical SMILES for 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione is Cc1ccc(Nc2cc(Br)c(N)c3c2C(=O)c2c(N)c(Oc4ccccc4)cc(Nc4ccc(C)cc4)c2C3=O)cc1.
What is the InChIKey of 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione?
The InChIKey is SACDREAVQWKHOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H27BrN4O3/c1-18-8-12-20(13-9-18)38-24-16-23(35)31(36)29-27(24)34(41)30-28(33(29)40)25(39-21-14-10-19(2)11-15-21)17-26(32(30)37)42-22-6-4-3-5-7-22/h3-17,38-39H,36-37H2,1-2H3.
What are the key properties of 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione?
1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione has a molecular weight of 619.52 g/mol, XLogP of 8.29, 6 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-diamino-2-bromo-4,8-bis(4-methylanilino)-6-phenoxyanthracene-9,10-dione is sourced from PubChem (CID 70539400), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).