3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

C68H46N2 — CID 166660170

About 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline

3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 166660170) has the molecular formula C68H46N2 and a molecular weight of 891.13 g/mol. Its IUPAC name is 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 166660170
• Molecular Formula: C68H46N2
• Molecular Weight: 891.13 g/mol
• Exact Mass: 890.37
• IUPAC Name: 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5cccc6c5c5c(-c7ccccc7)cccc5n6-c5ccccc5)c4)cc3)cc2)cc1
• InChI: InChI=1S/C68H46N2/c1-4-15-47(16-5-1)48-29-31-49(32-30-48)50-35-40-58(41-36-50)69(59-42-37-51(38-43-59)54-39-44-62-56(45-54)34-33-53-19-10-11-24-61(53)62)60-23-12-20-55(46-60)64-26-14-28-66-68(64)67-63(52-17-6-2-7-18-52)25-13-27-65(67)70(66)57-21-8-3-9-22-57/h1-46H
• InChIKey: NVNGMFYPVWMGIP-UHFFFAOYSA-N
• XLogP: 18.89
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	891.13
LogP ≤ 5	18.89
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-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 166660170) is 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline.

What is the SMILES notation for 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The canonical SMILES for 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is c1ccc(-c2ccc(-c3ccc(N(c4ccc(-c5ccc6c(ccc7ccccc76)c5)cc4)c4cccc(-c5cccc6c5c5c(-c7ccccc7)cccc5n6-c5ccccc5)c4)cc3)cc2)cc1.

What is the InChIKey of 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The InChIKey is NVNGMFYPVWMGIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H46N2/c1-4-15-47(16-5-1)48-29-31-49(32-30-48)50-35-40-58(41-36-50)69(59-42-37-51(38-43-59)54-39-44-62-56(45-54)34-33-53-19-10-11-24-61(53)62)60-23-12-20-55(46-60)64-26-14-28-66-68(64)67-63(52-17-6-2-7-18-52)25-13-27-65(67)70(66)57-21-8-3-9-22-57/h1-46H.

What are the key properties of 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline?

3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 891.13 g/mol, XLogP of 18.89, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(5,9-diphenylcarbazol-4-yl)-N-(4-phenanthren-2-ylphenyl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 166660170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).