N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine

C62H40N2O — CID 139545077

About N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine

N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine (PubChem CID 139545077) has the molecular formula C62H40N2O and a molecular weight of 829.02 g/mol. Its IUPAC name is N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine.

Molecular Properties

• Compound Name: N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine
• PubChem CID: 139545077
• Molecular Formula: C62H40N2O
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.31
• IUPAC Name: N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine
• SMILES: c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)c(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3ccccc3-c3cccc4c3oc3ccccc34)cc2)c1
• InChI: InChI=1S/C62H40N2O/c1-2-18-47-41(16-1)32-33-43-36-39-45(40-56(43)47)63(57-27-10-8-23-52(57)54-25-15-26-55-53-24-9-14-31-61(53)65-62(54)55)44-37-34-42(35-38-44)46-17-3-4-19-48(46)49-20-5-11-28-58(49)64-59-29-12-6-21-50(59)51-22-7-13-30-60(51)64/h1-40H
• InChIKey: ZQJJNHSGAKYAGQ-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-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine?

The IUPAC name of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine (CID 139545077) is N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine.

What is the SMILES notation for N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine?

The canonical SMILES for N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine is c1ccc(-c2ccccc2-n2c3ccccc3c3ccccc32)c(-c2ccc(N(c3ccc4ccc5ccccc5c4c3)c3ccccc3-c3cccc4c3oc3ccccc34)cc2)c1.

What is the InChIKey of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine?

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

What are the key properties of N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine?

N-[4-[2-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-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-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(2-dibenzofuran-4-ylphenyl)phenanthren-3-amine is sourced from PubChem (CID 139545077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).