2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine

C64H44N2 — CID 162490064

About 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine

2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine (PubChem CID 162490064) has the molecular formula C64H44N2 and a molecular weight of 841.07 g/mol. Its IUPAC name is 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine.

Molecular Properties

• Compound Name: 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine
• PubChem CID: 162490064
• Molecular Formula: C64H44N2
• Molecular Weight: 841.07 g/mol
• Exact Mass: 840.35
• IUPAC Name: 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine
• SMILES: c1ccc(N(c2cccc(-c3ccc4ccccc4c3)c2)c2cc(N(c3ccccc3)c3ccc(-c4cccc(-c5ccc6ccccc6c5)c4)cc3)c3c(ccc4ccccc43)c2)cc1
• InChI: InChI=1S/C64H44N2/c1-3-23-57(24-4-1)65(60-27-14-22-53(42-60)55-33-30-46-16-8-10-19-50(46)41-55)61-43-56-34-31-48-17-11-12-28-62(48)64(56)63(44-61)66(58-25-5-2-6-26-58)59-37-35-47(36-38-59)51-20-13-21-52(39-51)54-32-29-45-15-7-9-18-49(45)40-54/h1-44H
• InChIKey: SKHAWGNMLBKKKX-UHFFFAOYSA-N
• XLogP: 18.24
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	841.07
LogP ≤ 5	18.24
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 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine?

The IUPAC name of 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine (CID 162490064) is 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine.

What is the SMILES notation for 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine?

The canonical SMILES for 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine is c1ccc(N(c2cccc(-c3ccc4ccccc4c3)c2)c2cc(N(c3ccccc3)c3ccc(-c4cccc(-c5ccc6ccccc6c5)c4)cc3)c3c(ccc4ccccc43)c2)cc1.

What is the InChIKey of 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine?

The InChIKey is SKHAWGNMLBKKKX-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H44N2/c1-3-23-57(24-4-1)65(60-27-14-22-53(42-60)55-33-30-46-16-8-10-19-50(46)41-55)61-43-56-34-31-48-17-11-12-28-62(48)64(56)63(44-61)66(58-25-5-2-6-26-58)59-37-35-47(36-38-59)51-20-13-21-52(39-51)54-32-29-45-15-7-9-18-49(45)40-54/h1-44H.

What are the key properties of 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine?

2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine has a molecular weight of 841.07 g/mol, XLogP of 18.24, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-N-(3-naphthalen-2-ylphenyl)-4-N-[4-(3-naphthalen-2-ylphenyl)phenyl]-2-N,4-N-diphenylphenanthrene-2,4-diamine is sourced from PubChem (CID 162490064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).