N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

C58H37NO — CID 171738789

About N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine

N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (PubChem CID 171738789) has the molecular formula C58H37NO and a molecular weight of 767.96 g/mol. Its IUPAC name is N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

Molecular Properties

• Compound Name: N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• PubChem CID: 171738789
• Molecular Formula: C58H37NO
• Molecular Weight: 767.96 g/mol
• Exact Mass: 767.31
• IUPAC Name: N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine
• SMILES: [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccc5ccccc5c4)cc3)cc2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1
• InChI: InChI=1S/C58H37NO/c1-2-11-45-36-46(22-20-38(45)8-1)41-18-16-39(17-19-41)40-24-30-49(31-25-40)59(55-14-7-15-56-57(55)54-35-28-44-10-4-6-13-53(44)58(54)60-56)50-32-26-42(27-33-50)47-29-34-52-48(37-47)23-21-43-9-3-5-12-51(43)52/h1-37H/i26D,27D,32D,33D
• InChIKey: CSQUVRWXGITLAW-SQQCOLCUSA-N
• XLogP: 16.67
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	767.96
LogP ≤ 5	16.67
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-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The IUPAC name of N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine (CID 171738789) is N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine.

What is the SMILES notation for N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The canonical SMILES for N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is [2H]c1c([2H])c(N(c2ccc(-c3ccc(-c4ccc5ccccc5c4)cc3)cc2)c2cccc3oc4c5ccccc5ccc4c23)c([2H])c([2H])c1-c1ccc2c(ccc3ccccc32)c1.

What is the InChIKey of N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

The InChIKey is CSQUVRWXGITLAW-SQQCOLCUSA-N. The full InChI is InChI=1S/C58H37NO/c1-2-11-45-36-46(22-20-38(45)8-1)41-18-16-39(17-19-41)40-24-30-49(31-25-40)59(55-14-7-15-56-57(55)54-35-28-44-10-4-6-13-53(44)58(54)60-56)50-32-26-42(27-33-50)47-29-34-52-48(37-47)23-21-43-9-3-5-12-51(43)52/h1-37H/i26D,27D,32D,33D.

What are the key properties of N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine?

N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine has a molecular weight of 767.96 g/mol, XLogP of 16.67, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(4-naphthalen-2-ylphenyl)phenyl]-N-(2,3,5,6-tetradeuterio-4-phenanthren-2-ylphenyl)naphtho[1,2-b][1]benzofuran-7-amine is sourced from PubChem (CID 171738789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).