2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine

C43H38N2 — CID 59372305

About 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine

2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine (PubChem CID 59372305) has the molecular formula C43H38N2 and a molecular weight of 582.79 g/mol. Its IUPAC name is 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine.

Molecular Properties

• Compound Name: 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
• PubChem CID: 59372305
• Molecular Formula: C43H38N2
• Molecular Weight: 582.79 g/mol
• Exact Mass: 582.30
• IUPAC Name: 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine
• SMILES: Cc1ccc(N(c2ccccc2)c2c3ccc(C)cc3c(N(c3ccccc3)c3ccc(C)cc3)c3cc(C)c(C)cc23)cc1
• InChI: InChI=1S/C43H38N2/c1-29-16-21-36(22-17-29)44(34-12-8-6-9-13-34)42-38-25-20-31(3)26-39(38)43(41-28-33(5)32(4)27-40(41)42)45(35-14-10-7-11-15-35)37-23-18-30(2)19-24-37/h6-28H,1-5H3
• InChIKey: SKCRCUVVQPPCAK-UHFFFAOYSA-N
• XLogP: 12.47
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.79
LogP ≤ 5	12.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'diaminobenzene_3', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?

The IUPAC name of 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine (CID 59372305) is 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine.

What is the SMILES notation for 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?

The canonical SMILES for 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine is Cc1ccc(N(c2ccccc2)c2c3ccc(C)cc3c(N(c3ccccc3)c3ccc(C)cc3)c3cc(C)c(C)cc23)cc1.

What is the InChIKey of 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?

The InChIKey is SKCRCUVVQPPCAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H38N2/c1-29-16-21-36(22-17-29)44(34-12-8-6-9-13-34)42-38-25-20-31(3)26-39(38)43(41-28-33(5)32(4)27-40(41)42)45(35-14-10-7-11-15-35)37-23-18-30(2)19-24-37/h6-28H,1-5H3.

What are the key properties of 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine?

2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine has a molecular weight of 582.79 g/mol, XLogP of 12.47, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,6-trimethyl-9-N,10-N-bis(4-methylphenyl)-9-N,10-N-diphenylanthracene-9,10-diamine is sourced from PubChem (CID 59372305), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).