N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine

C64H41NO — CID 169062612

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

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine (PubChem CID 169062612) 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-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine.

Molecular Properties

• Compound Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine
• PubChem CID: 169062612
• Molecular Formula: C64H41NO
• Molecular Weight: 840.04 g/mol
• Exact Mass: 839.32
• IUPAC Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc6ccccc6c5)c5ccccc5-c5cccc6oc7c8ccccc8ccc7c56)cc4)ccc3c3ccccc23)cc1
• InChI: InChI=1S/C64H41NO/c1-3-18-45(19-4-1)61-55-26-12-11-24-52(55)53-38-34-48(41-58(53)62(61)46-20-5-2-6-21-46)43-30-35-49(36-31-43)65(50-37-32-42-16-7-8-22-47(42)40-50)59-28-14-13-25-54(59)56-27-15-29-60-63(56)57-39-33-44-17-9-10-23-51(44)64(57)66-60/h1-41H
• InChIKey: OPFKJPQQUWFVPK-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-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine?

The IUPAC name of N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine (CID 169062612) is N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine.

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

The canonical SMILES for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc6ccccc6c5)c5ccccc5-c5cccc6oc7c8ccccc8ccc7c56)cc4)ccc3c3ccccc23)cc1.

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

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

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

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-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-(2-naphtho[1,2-b][1]benzofuran-7-ylphenyl)naphthalen-2-amine is sourced from PubChem (CID 169062612), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).