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

C62H40N2O — CID 139544384

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

N-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline (PubChem CID 139544384) has the molecular formula C62H40N2O and a molecular weight of 829.02 g/mol. Its IUPAC name is N-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline.

Molecular Properties

• Compound Name: N-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline
• PubChem CID: 139544384
• Molecular Formula: C62H40N2O
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.31
• IUPAC Name: N-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline
• SMILES: c1cc(-c2ccc3c(ccc4ccccc43)c2)cc(N(c2cccc(-c3ccccc3-n3c4ccccc4c4ccccc43)c2)c2cccc(-c3cccc4c3oc3ccccc34)c2)c1
• InChI: InChI=1S/C62H40N2O/c1-2-22-50-41(15-1)33-34-46-37-43(35-36-51(46)50)42-16-11-19-47(38-42)63(49-21-13-18-45(40-49)53-27-14-28-57-56-26-6-10-32-61(56)65-62(53)57)48-20-12-17-44(39-48)52-23-3-7-29-58(52)64-59-30-8-4-24-54(59)55-25-5-9-31-60(55)64/h1-40H
• InChIKey: XOOVBYCWZMPLTJ-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-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline?

The IUPAC name of N-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline (CID 139544384) is N-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline.

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

The canonical SMILES for N-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline is c1cc(-c2ccc3c(ccc4ccccc43)c2)cc(N(c2cccc(-c3ccccc3-n3c4ccccc4c4ccccc43)c2)c2cccc(-c3cccc4c3oc3ccccc34)c2)c1.

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

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

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

N-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline 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-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-3-phenanthren-2-ylaniline is sourced from PubChem (CID 139544384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).