9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione

C32H32N2O2 — CID 11134566

IUPAC9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione
SMILESCc1cc(C)c(Nc2c3c(c(Nc4c(C)cc(C)cc4C)c4ccccc24)C(=O)CCC3=O)c(C)c1
InChIInChI=1S/C32H32N2O2/c1-17-13-19(3)29(20(4)14-17)33-31-23-9-7-8-10-24(23)32(28-26(36)12-11-25(35)27(28)31)34-30-21(5)15-18(2)16-22(30)6/h7-10,13-16,33-34H,11-12H2,1-6H3
InChIKeyIJLPKRRUMIOTFC-UHFFFAOYSA-N
MW476.62 g/mol
LogP8.34
Rot. Bonds4

About 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione

9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione (PubChem CID 11134566) has the molecular formula C32H32N2O2 and a molecular weight of 476.62 g/mol. Its IUPAC name is 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione.

Molecular Properties

Compound Name9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione
PubChem CID11134566
Molecular FormulaC32H32N2O2
Molecular Weight476.62 g/mol
Exact Mass476.25
IUPAC Name9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione
SMILESCc1cc(C)c(Nc2c3c(c(Nc4c(C)cc(C)cc4C)c4ccccc24)C(=O)CCC3=O)c(C)c1
InChIInChI=1S/C32H32N2O2/c1-17-13-19(3)29(20(4)14-17)33-31-23-9-7-8-10-24(23)32(28-26(36)12-11-25(35)27(28)31)34-30-21(5)15-18(2)16-22(30)6/h7-10,13-16,33-34H,11-12H2,1-6H3
InChIKeyIJLPKRRUMIOTFC-UHFFFAOYSA-N
XLogP8.34
TPSA58.20 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.62
LogP ≤ 58.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_gamma(5)', 'substructure': 'N/A'}, {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}

Analyze 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione?
The IUPAC name of 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione (CID 11134566) is 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione.
What is the SMILES notation for 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione?
The canonical SMILES for 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione is Cc1cc(C)c(Nc2c3c(c(Nc4c(C)cc(C)cc4C)c4ccccc24)C(=O)CCC3=O)c(C)c1.
What is the InChIKey of 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione?
The InChIKey is IJLPKRRUMIOTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H32N2O2/c1-17-13-19(3)29(20(4)14-17)33-31-23-9-7-8-10-24(23)32(28-26(36)12-11-25(35)27(28)31)34-30-21(5)15-18(2)16-22(30)6/h7-10,13-16,33-34H,11-12H2,1-6H3.
What are the key properties of 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione?
9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione has a molecular weight of 476.62 g/mol, XLogP of 8.34, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 9,10-bis(2,4,6-trimethylanilino)-2,3-dihydroanthracene-1,4-dione is sourced from PubChem (CID 11134566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).