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

C62H40N2O — CID 139545044

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

N-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine (PubChem CID 139545044) has the molecular formula C62H40N2O and a molecular weight of 829.02 g/mol. Its IUPAC name is N-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine.

Molecular Properties

• Compound Name: N-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine
• PubChem CID: 139545044
• Molecular Formula: C62H40N2O
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.31
• IUPAC Name: N-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine
• SMILES: c1cc(-c2cccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cc4ccccc4c4ccccc34)c2)cc(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C62H40N2O/c1-2-21-48-45(16-1)40-60(52-24-4-3-23-51(48)52)63(46-36-34-41(35-37-46)50-28-15-29-56-55-27-8-12-33-61(55)65-62(50)56)47-20-14-18-43(39-47)42-17-13-19-44(38-42)49-22-5-9-30-57(49)64-58-31-10-6-25-53(58)54-26-7-11-32-59(54)64/h1-40H
• InChIKey: RJMYIPBWJIPOID-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-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine?

The IUPAC name of N-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine (CID 139545044) is N-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine.

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

The canonical SMILES for N-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine is c1cc(-c2cccc(N(c3ccc(-c4cccc5c4oc4ccccc45)cc3)c3cc4ccccc4c4ccccc34)c2)cc(-c2ccccc2-n2c3ccccc3c3ccccc32)c1.

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

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

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

N-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-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-[3-[3-(2-carbazol-9-ylphenyl)phenyl]phenyl]-N-(4-dibenzofuran-4-ylphenyl)phenanthren-9-amine is sourced from PubChem (CID 139545044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).