N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine

C50H33NO — CID 170400610

About N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine

N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine (PubChem CID 170400610) has the molecular formula C50H33NO and a molecular weight of 663.82 g/mol. Its IUPAC name is N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine.

Molecular Properties

• Compound Name: N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine
• PubChem CID: 170400610
• Molecular Formula: C50H33NO
• Molecular Weight: 663.82 g/mol
• Exact Mass: 663.26
• IUPAC Name: N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine
• SMILES: c1ccc(-c2ccc(N(c3ccc4cc(-c5cccc(-c6cc7ccccc7o6)c5)ccc4c3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1
• InChI: InChI=1S/C50H33NO/c1-2-9-34(10-3-1)35-21-24-44(25-22-35)51(46-27-28-48-41(32-46)20-17-36-11-4-6-15-47(36)48)45-26-23-39-29-38(18-19-40(39)31-45)37-13-8-14-42(30-37)50-33-43-12-5-7-16-49(43)52-50/h1-33H
• InChIKey: REASNTRWLZFMBC-UHFFFAOYSA-N
• XLogP: 14.36
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	663.82
LogP ≤ 5	14.36
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 N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine?

The IUPAC name of N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine (CID 170400610) is N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine.

What is the SMILES notation for N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine?

The canonical SMILES for N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine is c1ccc(-c2ccc(N(c3ccc4cc(-c5cccc(-c6cc7ccccc7o6)c5)ccc4c3)c3ccc4c(ccc5ccccc54)c3)cc2)cc1.

What is the InChIKey of N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine?

The InChIKey is REASNTRWLZFMBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H33NO/c1-2-9-34(10-3-1)35-21-24-44(25-22-35)51(46-27-28-48-41(32-46)20-17-36-11-4-6-15-47(36)48)45-26-23-39-29-38(18-19-40(39)31-45)37-13-8-14-42(30-37)50-33-43-12-5-7-16-49(43)52-50/h1-33H.

What are the key properties of N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine?

N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine has a molecular weight of 663.82 g/mol, XLogP of 14.36, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[6-[3-(1-benzofuran-2-yl)phenyl]naphthalen-2-yl]-N-(4-phenylphenyl)phenanthren-2-amine is sourced from PubChem (CID 170400610), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).