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

C68H43NO — CID 169064165

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

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine (PubChem CID 169064165) has the molecular formula C68H43NO and a molecular weight of 890.10 g/mol. Its IUPAC name is N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine
• PubChem CID: 169064165
• Molecular Formula: C68H43NO
• Molecular Weight: 890.10 g/mol
• Exact Mass: 889.33
• IUPAC Name: N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine
• SMILES: c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6cccc7oc8c9ccccc9ccc8c67)cc5)c5cc6ccccc6c6ccccc56)cc4)ccc3c3ccccc23)cc1
• InChI: InChI=1S/C68H43NO/c1-3-17-47(18-4-1)65-60-27-14-12-25-57(60)58-40-35-49(42-62(58)66(65)48-19-5-2-6-20-48)44-30-36-51(37-31-44)69(63-43-50-21-8-9-22-53(50)56-24-11-13-26-59(56)63)52-38-32-46(33-39-52)54-28-15-29-64-67(54)61-41-34-45-16-7-10-23-55(45)68(61)70-64/h1-43H
• InChIKey: RWGWQFYOIKAYFJ-UHFFFAOYSA-N
• XLogP: 19.49
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	890.10
LogP ≤ 5	19.49
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-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine?

The IUPAC name of N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine (CID 169064165) is N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine.

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

The canonical SMILES for N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine is c1ccc(-c2c(-c3ccccc3)c3cc(-c4ccc(N(c5ccc(-c6cccc7oc8c9ccccc9ccc8c67)cc5)c5cc6ccccc6c6ccccc56)cc4)ccc3c3ccccc23)cc1.

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

The InChIKey is RWGWQFYOIKAYFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H43NO/c1-3-17-47(18-4-1)65-60-27-14-12-25-57(60)58-40-35-49(42-62(58)66(65)48-19-5-2-6-20-48)44-30-36-51(37-31-44)69(63-43-50-21-8-9-22-53(50)56-24-11-13-26-59(56)63)52-38-32-46(33-39-52)54-28-15-29-64-67(54)61-41-34-45-16-7-10-23-55(45)68(61)70-64/h1-43H.

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

N-[4-(9,10-diphenylphenanthren-2-yl)phenyl]-N-(4-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine has a molecular weight of 890.10 g/mol, XLogP of 19.49, 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-naphtho[1,2-b][1]benzofuran-7-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 169064165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).