N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C54H35NO — CID 171739242

About N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171739242) has the molecular formula C54H35NO and a molecular weight of 713.88 g/mol. Its IUPAC name is N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171739242
• Molecular Formula: C54H35NO
• Molecular Weight: 713.88 g/mol
• Exact Mass: 713.27
• IUPAC Name: N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: c1ccc(-c2ccccc2N(c2ccc(-c3c(-c4ccccc4)c4ccccc4c4ccccc34)cc2)c2cccc3oc4c5ccccc5ccc4c23)cc1
• InChI: InChI=1S/C54H35NO/c1-3-16-36(17-4-1)41-21-13-14-27-48(41)55(49-28-15-29-50-53(49)47-35-32-37-18-7-8-22-42(37)54(47)56-50)40-33-30-39(31-34-40)52-46-26-12-10-24-44(46)43-23-9-11-25-45(43)51(52)38-19-5-2-6-20-38/h1-35H
• InChIKey: XGENTFODDVXLSK-UHFFFAOYSA-N
• XLogP: 15.52
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	713.88
LogP ≤ 5	15.52
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-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171739242) is N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is c1ccc(-c2ccccc2N(c2ccc(-c3c(-c4ccccc4)c4ccccc4c4ccccc34)cc2)c2cccc3oc4c5ccccc5ccc4c23)cc1.

What is the InChIKey of N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is XGENTFODDVXLSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H35NO/c1-3-16-36(17-4-1)41-21-13-14-27-48(41)55(49-28-15-29-50-53(49)47-35-32-37-18-7-8-22-42(37)54(47)56-50)40-33-30-39(31-34-40)52-46-26-12-10-24-44(46)43-23-9-11-25-45(43)51(52)38-19-5-2-6-20-38/h1-35H.

What are the key properties of N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 713.88 g/mol, XLogP of 15.52, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(10-phenylphenanthren-9-yl)phenyl]-N-(2-phenylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171739242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).