4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine

C46H32N2 — CID 90054762

About 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine

4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine (PubChem CID 90054762) has the molecular formula C46H32N2 and a molecular weight of 612.78 g/mol. Its IUPAC name is 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine.

Molecular Properties

• Compound Name: 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine
• PubChem CID: 90054762
• Molecular Formula: C46H32N2
• Molecular Weight: 612.78 g/mol
• Exact Mass: 612.26
• IUPAC Name: 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine
• SMILES: c1ccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(N6CCc7ccccc76)ccc6ccc3c4c65)c3ccccc23)cc1
• InChI: InChI=1S/C46H32N2/c1-3-12-34(13-4-1)48(35-14-5-2-6-15-35)44-28-26-37(36-16-8-9-17-39(36)44)38-23-19-32-21-25-41-43(47-30-29-31-11-7-10-18-42(31)47)27-22-33-20-24-40(38)45(32)46(33)41/h1-28H,29-30H2
• InChIKey: GAGQNCFLWLXJPO-UHFFFAOYSA-N
• XLogP: 12.57
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.78
LogP ≤ 5	12.57
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 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine?

The IUPAC name of 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine (CID 90054762) is 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine.

What is the SMILES notation for 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine?

The canonical SMILES for 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine is c1ccc(N(c2ccccc2)c2ccc(-c3ccc4ccc5c(N6CCc7ccccc76)ccc6ccc3c4c65)c3ccccc23)cc1.

What is the InChIKey of 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine?

The InChIKey is GAGQNCFLWLXJPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H32N2/c1-3-12-34(13-4-1)48(35-14-5-2-6-15-35)44-28-26-37(36-16-8-9-17-39(36)44)38-23-19-32-21-25-41-43(47-30-29-31-11-7-10-18-42(31)47)27-22-33-20-24-40(38)45(32)46(33)41/h1-28H,29-30H2.

What are the key properties of 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine?

4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine has a molecular weight of 612.78 g/mol, XLogP of 12.57, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[6-(2,3-dihydroindol-1-yl)pyren-1-yl]-N,N-diphenylnaphthalen-1-amine is sourced from PubChem (CID 90054762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).