2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine

C46H32N2 — CID 58536002

About 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine

2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine (PubChem CID 58536002) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine.

Molecular Properties

• Compound Name: 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine
• PubChem CID: 58536002
• Molecular Formula: C46H32N2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.26
• IUPAC Name: 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine
• SMILES: Cc1c(C)n(-c2ccc3ccc4cccc5ccc2c3c45)c2cc3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3cc12
• InChI: InChI=1S/C46H32N2/c1-29-30(2)47(43-24-20-34-16-15-32-11-8-12-33-19-23-41(43)46(34)45(32)33)44-28-36-18-22-40(26-37(36)27-42(29)44)48(38-13-4-3-5-14-38)39-21-17-31-9-6-7-10-35(31)25-39/h3-28H,1-2H3
• InChIKey: PPEITQPBTVTJHZ-UHFFFAOYSA-N
• XLogP: 12.92
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	12.92
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 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine?

The IUPAC name of 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine (CID 58536002) is 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine.

What is the SMILES notation for 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine?

The canonical SMILES for 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine is Cc1c(C)n(-c2ccc3ccc4cccc5ccc2c3c45)c2cc3ccc(N(c4ccccc4)c4ccc5ccccc5c4)cc3cc12.

What is the InChIKey of 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine?

The InChIKey is PPEITQPBTVTJHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c1-29-30(2)47(43-24-20-34-16-15-32-11-8-12-33-19-23-41(43)46(34)45(32)33)44-28-36-18-22-40(26-37(36)27-42(29)44)48(38-13-4-3-5-14-38)39-21-17-31-9-6-7-10-35(31)25-39/h3-28H,1-2H3.

What are the key properties of 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine?

2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine has a molecular weight of 612.78 g/mol, XLogP of 12.92, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3-dimethyl-N-naphthalen-2-yl-N-phenyl-1-pyren-1-ylbenzo[f]indol-6-amine is sourced from PubChem (CID 58536002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).