3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline

C64H43N — CID 169062986

About 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline

3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline (PubChem CID 169062986) has the molecular formula C64H43N and a molecular weight of 826.06 g/mol. Its IUPAC name is 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline.

Molecular Properties

• Compound Name: 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
• PubChem CID: 169062986
• Molecular Formula: C64H43N
• Molecular Weight: 826.06 g/mol
• Exact Mass: 825.34
• IUPAC Name: 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5cccc(-c6cccc7ccccc67)c5)c4)ccc3c3ccccc23)cc1
• InChI: InChI=1S/C64H43N/c1-3-19-47(20-4-1)63-61-32-12-11-31-59(61)60-40-37-50(43-62(60)64(63)48-21-5-2-6-22-48)49-25-13-27-53(41-49)65(52-38-35-46(36-39-52)57-33-15-23-44-17-7-9-29-55(44)57)54-28-14-26-51(42-54)58-34-16-24-45-18-8-10-30-56(45)58/h1-43H
• InChIKey: RPKJYJUHVZIPKX-UHFFFAOYSA-N
• XLogP: 18.10
• TPSA: 3.24 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 8
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	826.06
LogP ≤ 5	18.10
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 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline?

The IUPAC name of 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline (CID 169062986) is 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline.

What is the SMILES notation for 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline?

The canonical SMILES for 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline is c1ccc(-c2c(-c3ccccc3)c3cc(-c4cccc(N(c5ccc(-c6cccc7ccccc67)cc5)c5cccc(-c6cccc7ccccc67)c5)c4)ccc3c3ccccc23)cc1.

What is the InChIKey of 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline?

The InChIKey is RPKJYJUHVZIPKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H43N/c1-3-19-47(20-4-1)63-61-32-12-11-31-59(61)60-40-37-50(43-62(60)64(63)48-21-5-2-6-22-48)49-25-13-27-53(41-49)65(52-38-35-46(36-39-52)57-33-15-23-44-17-7-9-29-55(44)57)54-28-14-26-51(42-54)58-34-16-24-45-18-8-10-30-56(45)58/h1-43H.

What are the key properties of 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline?

3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline has a molecular weight of 826.06 g/mol, XLogP of 18.10, 8 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(9,10-diphenylphenanthren-2-yl)-N-(3-naphthalen-1-ylphenyl)-N-(4-naphthalen-1-ylphenyl)aniline is sourced from PubChem (CID 169062986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).