N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline

C58H38N2 — CID 90164565

About N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline

N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline (PubChem CID 90164565) has the molecular formula C58H38N2 and a molecular weight of 762.96 g/mol. Its IUPAC name is N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline.

Molecular Properties

• Compound Name: N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline
• PubChem CID: 90164565
• Molecular Formula: C58H38N2
• Molecular Weight: 762.96 g/mol
• Exact Mass: 762.30
• IUPAC Name: N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline
• SMILES: c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc5ccc6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc7ccc(c4)c5c67)cc3)cc2)cc1
• InChI: InChI=1S/C58H38N2/c1-4-12-39(13-5-1)40-24-29-51(30-25-40)59(49-14-6-2-7-15-49)52-31-26-41(27-32-52)47-34-43-20-22-45-36-48(37-46-23-21-44(35-47)57(43)58(45)46)42-28-33-56-54(38-42)53-18-10-11-19-55(53)60(56)50-16-8-3-9-17-50/h1-38H
• InChIKey: FBKGQEUTTYLAPO-UHFFFAOYSA-N
• XLogP: 16.15
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	762.96
LogP ≤ 5	16.15
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 N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline?

The IUPAC name of N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline (CID 90164565) is N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline.

What is the SMILES notation for N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline?

The canonical SMILES for N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline is c1ccc(-c2ccc(N(c3ccccc3)c3ccc(-c4cc5ccc6cc(-c7ccc8c(c7)c7ccccc7n8-c7ccccc7)cc7ccc(c4)c5c67)cc3)cc2)cc1.

What is the InChIKey of N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline?

The InChIKey is FBKGQEUTTYLAPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H38N2/c1-4-12-39(13-5-1)40-24-29-51(30-25-40)59(49-14-6-2-7-15-49)52-31-26-41(27-32-52)47-34-43-20-22-45-36-48(37-46-23-21-44(35-47)57(43)58(45)46)42-28-33-56-54(38-42)53-18-10-11-19-55(53)60(56)50-16-8-3-9-17-50/h1-38H.

What are the key properties of N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline?

N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline has a molecular weight of 762.96 g/mol, XLogP of 16.15, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N,4-diphenyl-N-[4-[7-(9-phenylcarbazol-3-yl)pyren-2-yl]phenyl]aniline is sourced from PubChem (CID 90164565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).