2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline

C67H45N — CID 170927303

About 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline

2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline (PubChem CID 170927303) has the molecular formula C67H45N and a molecular weight of 864.10 g/mol. Its IUPAC name is 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline
• PubChem CID: 170927303
• Molecular Formula: C67H45N
• Molecular Weight: 864.10 g/mol
• Exact Mass: 863.36
• IUPAC Name: 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline
• SMILES: c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccccc3-c3cc(C4c5ccccc5-c5c4ccc4ccccc54)ccc3-c3ccccc3)c2)cc1
• InChI: InChI=1S/C67H45N/c1-3-18-45(19-4-1)49-24-17-25-53(42-49)68(52-38-34-48(35-39-52)63-43-50-23-8-9-26-54(50)57-28-11-12-29-58(57)63)65-33-16-15-30-59(65)64-44-51(37-40-55(64)46-20-5-2-6-21-46)66-60-31-13-14-32-61(60)67-56-27-10-7-22-47(56)36-41-62(66)67/h1-44,66H
• InChIKey: NJVPFJXNYKPWTQ-UHFFFAOYSA-N
• XLogP: 18.44
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	864.10
LogP ≤ 5	18.44
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline?

The IUPAC name of 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline (CID 170927303) is 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline.

What is the SMILES notation for 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline?

The canonical SMILES for 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline is c1ccc(-c2cccc(N(c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c3ccccc3-c3cc(C4c5ccccc5-c5c4ccc4ccccc54)ccc3-c3ccccc3)c2)cc1.

What is the InChIKey of 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline?

The InChIKey is NJVPFJXNYKPWTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H45N/c1-3-18-45(19-4-1)49-24-17-25-53(42-49)68(52-38-34-48(35-39-52)63-43-50-23-8-9-26-54(50)57-28-11-12-29-58(57)63)65-33-16-15-30-59(65)64-44-51(37-40-55(64)46-20-5-2-6-21-46)66-60-31-13-14-32-61(60)67-56-27-10-7-22-47(56)36-41-62(66)67/h1-44,66H.

What are the key properties of 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline?

2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline has a molecular weight of 864.10 g/mol, XLogP of 18.44, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[5-(7H-benzo[c]fluoren-7-yl)-2-phenylphenyl]-N-(4-phenanthren-9-ylphenyl)-N-(3-phenylphenyl)aniline is sourced from PubChem (CID 170927303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).