1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione

C35H29N3O3 — CID 14597527

IUPAC1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
SMILESCc1ccc(Nc2ccc(O)c3c2C(=O)c2c(Nc4ccc(C)cc4)ccc(Nc4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C35H29N3O3/c1-20-4-10-23(11-5-20)36-26-16-17-27(37-24-12-6-21(2)7-13-24)31-30(26)34(40)32-28(18-19-29(39)33(32)35(31)41)38-25-14-8-22(3)9-15-25/h4-19,36-39H,1-3H3
InChIKeyYAHDEGGGBDBBMT-UHFFFAOYSA-N
MW539.64 g/mol
LogP8.32
Rot. Bonds6

About 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione

1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione (PubChem CID 14597527) has the molecular formula C35H29N3O3 and a molecular weight of 539.64 g/mol. Its IUPAC name is 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione.

Molecular Properties

Compound Name1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
PubChem CID14597527
Molecular FormulaC35H29N3O3
Molecular Weight539.64 g/mol
Exact Mass539.22
IUPAC Name1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione
SMILESCc1ccc(Nc2ccc(O)c3c2C(=O)c2c(Nc4ccc(C)cc4)ccc(Nc4ccc(C)cc4)c2C3=O)cc1
InChIInChI=1S/C35H29N3O3/c1-20-4-10-23(11-5-20)36-26-16-17-27(37-24-12-6-21(2)7-13-24)31-30(26)34(40)32-28(18-19-29(39)33(32)35(31)41)38-25-14-8-22(3)9-15-25/h4-19,36-39H,1-3H3
InChIKeyYAHDEGGGBDBBMT-UHFFFAOYSA-N
XLogP8.32
TPSA90.46 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500539.64
LogP ≤ 58.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

4-hydroxy-1,5-bis(4-methylanilino)anthracene-9,10-dione
CID 22756941
1,4,5-trihydroxy-8-(2,4,6-trimethylanilino)anthracene-9,10-dione
CID 20568132
disodium;2-[[4,8-dihydroxy-5-(4-methyl-2-sulfonatoanilino)-9,10-dioxoanthracen-1-yl]amino]-5-methylbenzenesulfonate
CID 164511878
1-hydroxy-4,5-dimethyl-10-methylidene-8-(4-propan-2-ylanilino)anthracen-9-one
CID 89188292
1-(4-ethoxyanilino)-4,8-dihydroxy-5-(4-methoxyanilino)anthracene-9,10-dione
CID 139704349
4-[[4,8-dihydroxy-5-(2-methyl-4-sulfoanilino)-9,10-dioxoanthracen-1-yl]amino]-3-methylbenzenesulfonic acid
CID 100912688
1,10-dihydroxy-4-(4-methylanilino)-10H-anthracen-9-one
CID 166725593
1,4-dianilino-5-hydroxy-8-nitroanthracene-9,10-dione
CID 14597507
(5-anilino-4,8-dihydroxy-9-methylidene-10-oxoanthracen-1-yl)-methyl-oxoazanium
CID 88960686
1-hydroxy-5,8-dimethyl-4-(methylamino)anthracene-9,10-dione
CID 59917634
4-anilino-1-hydroxy-5-(3-methylphenyl)sulfanylanthracene-9,10-dione
CID 163427506
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

Frequently Asked Questions

What is the IUPAC name of 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione?
The IUPAC name of 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione (CID 14597527) is 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione.
What is the SMILES notation for 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione?
The canonical SMILES for 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione is Cc1ccc(Nc2ccc(O)c3c2C(=O)c2c(Nc4ccc(C)cc4)ccc(Nc4ccc(C)cc4)c2C3=O)cc1.
What is the InChIKey of 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione?
The InChIKey is YAHDEGGGBDBBMT-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H29N3O3/c1-20-4-10-23(11-5-20)36-26-16-17-27(37-24-12-6-21(2)7-13-24)31-30(26)34(40)32-28(18-19-29(39)33(32)35(31)41)38-25-14-8-22(3)9-15-25/h4-19,36-39H,1-3H3.
What are the key properties of 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione?
1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione has a molecular weight of 539.64 g/mol, XLogP of 8.32, 6 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-hydroxy-4,5,8-tris(4-methylanilino)anthracene-9,10-dione is sourced from PubChem (CID 14597527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).