6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine

C64H42N2 — CID 167415682

About 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine

6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine (PubChem CID 167415682) has the molecular formula C64H42N2 and a molecular weight of 839.05 g/mol. Its IUPAC name is 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine.

Molecular Properties

• Compound Name: 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine
• PubChem CID: 167415682
• Molecular Formula: C64H42N2
• Molecular Weight: 839.05 g/mol
• Exact Mass: 838.33
• IUPAC Name: 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine
• SMILES: c1ccc(-c2ccc(-c3ccccc3N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc2)cc1
• InChI: InChI=1S/C64H42N2/c1-4-16-43(17-5-1)46-28-30-47(31-29-46)53-22-10-13-25-58(53)65(52-41-50(44-18-6-2-7-19-44)40-51(42-52)45-20-8-3-9-21-45)61-38-34-48-33-37-57-62(39-35-49-32-36-56(61)63(48)64(49)57)66-59-26-14-11-23-54(59)55-24-12-15-27-60(55)66/h1-42H
• InChIKey: GYVNSRHPLVEVLJ-UHFFFAOYSA-N
• XLogP: 17.82
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 8
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	839.05
LogP ≤ 5	17.82
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 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine?

The IUPAC name of 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine (CID 167415682) is 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine.

What is the SMILES notation for 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine?

The canonical SMILES for 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine is c1ccc(-c2ccc(-c3ccccc3N(c3cc(-c4ccccc4)cc(-c4ccccc4)c3)c3ccc4ccc5c(-n6c7ccccc7c7ccccc76)ccc6ccc3c4c65)cc2)cc1.

What is the InChIKey of 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine?

The InChIKey is GYVNSRHPLVEVLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H42N2/c1-4-16-43(17-5-1)46-28-30-47(31-29-46)53-22-10-13-25-58(53)65(52-41-50(44-18-6-2-7-19-44)40-51(42-52)45-20-8-3-9-21-45)61-38-34-48-33-37-57-62(39-35-49-32-36-56(61)63(48)64(49)57)66-59-26-14-11-23-54(59)55-24-12-15-27-60(55)66/h1-42H.

What are the key properties of 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine?

6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine has a molecular weight of 839.05 g/mol, XLogP of 17.82, 8 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 6-carbazol-9-yl-N-(3,5-diphenylphenyl)-N-[2-(4-phenylphenyl)phenyl]pyren-1-amine is sourced from PubChem (CID 167415682), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).