3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine

C48H36N2 — CID 118516665

About 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine

3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine (PubChem CID 118516665) has the molecular formula C48H36N2 and a molecular weight of 640.83 g/mol. Its IUPAC name is 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine.

Molecular Properties

• Compound Name: 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
• PubChem CID: 118516665
• Molecular Formula: C48H36N2
• Molecular Weight: 640.83 g/mol
• Exact Mass: 640.29
• IUPAC Name: 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine
• SMILES: Cc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc3c(C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34
• InChI: InChI=1S/C48H36N2/c1-33-31-45(35-23-25-40(26-24-35)49(36-15-7-3-8-16-36)37-17-9-4-10-18-37)43-29-27-42-34(2)32-46(44-30-28-41(33)47(43)48(42)44)50(38-19-11-5-12-20-38)39-21-13-6-14-22-39/h3-32H,1-2H3
• InChIKey: KCCNWPIZDXLNPW-UHFFFAOYSA-N
• XLogP: 13.81
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	640.83
LogP ≤ 5	13.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine?

The IUPAC name of 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine (CID 118516665) is 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine.

What is the SMILES notation for 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine?

The canonical SMILES for 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine is Cc1cc(-c2ccc(N(c3ccccc3)c3ccccc3)cc2)c2ccc3c(C)cc(N(c4ccccc4)c4ccccc4)c4ccc1c2c34.

What is the InChIKey of 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine?

The InChIKey is KCCNWPIZDXLNPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H36N2/c1-33-31-45(35-23-25-40(26-24-35)49(36-15-7-3-8-16-36)37-17-9-4-10-18-37)43-29-27-42-34(2)32-46(44-30-28-41(33)47(43)48(42)44)50(38-19-11-5-12-20-38)39-21-13-6-14-22-39/h3-32H,1-2H3.

What are the key properties of 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine?

3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine has a molecular weight of 640.83 g/mol, XLogP of 13.81, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3,8-dimethyl-N,N-diphenyl-6-[4-(N-phenylanilino)phenyl]pyren-1-amine is sourced from PubChem (CID 118516665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).