4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline

C60H41N — CID 167183655

About 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline

4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline (PubChem CID 167183655) has the molecular formula C60H41N and a molecular weight of 776.00 g/mol. Its IUPAC name is 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline
• PubChem CID: 167183655
• Molecular Formula: C60H41N
• Molecular Weight: 776.00 g/mol
• Exact Mass: 775.32
• IUPAC Name: 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline
• SMILES: c1ccc(-c2cccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc(-c6cccc7ccc8ccc9ccccc9c8c67)c5)c(-c5ccccc5)c4)cc3)c2)cc1
• InChI: InChI=1S/C60H41N/c1-4-15-42(16-5-1)48-21-12-22-49(39-48)43-33-35-53(36-34-43)61(52-25-8-3-9-26-52)54-37-38-55(58(41-54)44-17-6-2-7-18-44)50-23-13-24-51(40-50)57-28-14-20-46-31-32-47-30-29-45-19-10-11-27-56(45)60(47)59(46)57/h1-41H
• InChIKey: LSAZJYJIVPCADM-UHFFFAOYSA-N
• XLogP: 16.95
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	776.00
LogP ≤ 5	16.95
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 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline?

The IUPAC name of 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline (CID 167183655) is 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline.

What is the SMILES notation for 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline?

The canonical SMILES for 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline is c1ccc(-c2cccc(-c3ccc(N(c4ccccc4)c4ccc(-c5cccc(-c6cccc7ccc8ccc9ccccc9c8c67)c5)c(-c5ccccc5)c4)cc3)c2)cc1.

What is the InChIKey of 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline?

The InChIKey is LSAZJYJIVPCADM-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H41N/c1-4-15-42(16-5-1)48-21-12-22-49(39-48)43-33-35-53(36-34-43)61(52-25-8-3-9-26-52)54-37-38-55(58(41-54)44-17-6-2-7-18-44)50-23-13-24-51(40-50)57-28-14-20-46-31-32-47-30-29-45-19-10-11-27-56(45)60(47)59(46)57/h1-41H.

What are the key properties of 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline?

4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline has a molecular weight of 776.00 g/mol, XLogP of 16.95, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(3-benzo[c]phenanthren-1-ylphenyl)-N,3-diphenyl-N-[4-(3-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 167183655), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).