N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine

C64H41NO — CID 169063295

About N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine (PubChem CID 169063295) has the molecular formula C64H41NO and a molecular weight of 840.04 g/mol. Its IUPAC name is N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine.

Molecular Properties

• Compound Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
• PubChem CID: 169063295
• Molecular Formula: C64H41NO
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.32
• IUPAC Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6ccc7ccccc7c6)cc5)c5cccc6c5oc5c7ccccc7ccc65)cc4)ccc3c3ccccc23)cc1
• InChI: InChI=1S/C64H41NO/c1-3-16-46(17-4-1)61-56-23-12-11-22-54(56)55-38-33-50(41-59(55)62(61)47-18-5-2-6-19-47)44-30-36-52(37-31-44)65(51-34-28-43(29-35-51)49-27-26-42-14-7-8-20-48(42)40-49)60-25-13-24-57-58-39-32-45-15-9-10-21-53(45)63(58)66-64(57)60/h1-41H
• InChIKey: KTSVBSQTNWJCPL-UHFFFAOYSA-N
• XLogP: 18.34
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	840.04
LogP ≤ 5	18.34
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-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine?

The IUPAC name of N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine (CID 169063295) is N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine.

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

The canonical SMILES for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6ccc7ccccc7c6)cc5)c5cccc6c5oc5c7ccccc7ccc65)cc4)ccc3c3ccccc23)cc1.

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

The InChIKey is KTSVBSQTNWJCPL-UHFFFAOYSA-N. The full InChI is InChI=1S/C64H41NO/c1-3-16-46(17-4-1)61-56-23-12-11-22-54(56)55-38-33-50(41-59(55)62(61)47-18-5-2-6-19-47)44-30-36-52(37-31-44)65(51-34-28-43(29-35-51)49-27-26-42-14-7-8-20-48(42)40-49)60-25-13-24-57-58-39-32-45-15-9-10-21-53(45)63(58)66-64(57)60/h1-41H.

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

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine has a molecular weight of 840.04 g/mol, XLogP of 18.34, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphthalen-2-ylphenyl)naphtho[1,2-b][1]benzofuran-10-amine is sourced from PubChem (CID 169063295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).