N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine

C62H40N2O — CID 139544833

About N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine

N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine (PubChem CID 139544833) has the molecular formula C62H40N2O and a molecular weight of 829.02 g/mol. Its IUPAC name is N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine.

Molecular Properties

• Compound Name: N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine
• PubChem CID: 139544833
• Molecular Formula: C62H40N2O
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.31
• IUPAC Name: N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(ccc6ccccc65)c4)c4ccccc4-c4cccc5c4oc4ccccc45)cc3)c(-n3c4ccccc4c4ccccc43)c2)cc1
• InChI: InChI=1S/C62H40N2O/c1-2-15-41(16-3-1)44-33-37-50(60(40-44)64-58-26-11-6-19-51(58)52-20-7-12-27-59(52)64)43-31-34-46(35-32-43)63(47-36-38-49-45(39-47)30-29-42-17-4-5-18-48(42)49)57-25-10-8-21-53(57)55-23-14-24-56-54-22-9-13-28-61(54)65-62(55)56/h1-40H
• InChIKey: OBFSGBLLJASPLA-UHFFFAOYSA-N
• XLogP: 17.46
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 7
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	829.02
LogP ≤ 5	17.46
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine?

The IUPAC name of N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine (CID 139544833) is N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine.

What is the SMILES notation for N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine?

The canonical SMILES for N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine is c1ccc(-c2ccc(-c3ccc(N(c4ccc5c(ccc6ccccc65)c4)c4ccccc4-c4cccc5c4oc4ccccc45)cc3)c(-n3c4ccccc4c4ccccc43)c2)cc1.

What is the InChIKey of N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine?

The InChIKey is OBFSGBLLJASPLA-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H40N2O/c1-2-15-41(16-3-1)44-33-37-50(60(40-44)64-58-26-11-6-19-51(58)52-20-7-12-27-59(52)64)43-31-34-46(35-32-43)63(47-36-38-49-45(39-47)30-29-42-17-4-5-18-48(42)49)57-25-10-8-21-53(57)55-23-14-24-56-54-22-9-13-28-61(54)65-62(55)56/h1-40H.

What are the key properties of N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine?

N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine has a molecular weight of 829.02 g/mol, XLogP of 17.46, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-(2-carbazol-9-yl-4-phenylphenyl)phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-2-amine is sourced from PubChem (CID 139544833), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).