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

C62H40N2O — CID 139544505

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

N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-phenanthren-2-ylaniline (PubChem CID 139544505) has the molecular formula C62H40N2O and a molecular weight of 829.02 g/mol. Its IUPAC name is N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-phenanthren-2-ylaniline.

Molecular Properties

• Compound Name: N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-phenanthren-2-ylaniline
• PubChem CID: 139544505
• Molecular Formula: C62H40N2O
• Molecular Weight: 829.02 g/mol
• Exact Mass: 828.31
• IUPAC Name: N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-phenanthren-2-ylaniline
• SMILES: c1cc(-c2cccc3c2oc2ccccc23)cc(N(c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2)c2ccccc2-c2ccc3c(ccc4ccccc43)c2)c1
• InChI: InChI=1S/C62H40N2O/c1-2-18-48-41(15-1)31-32-44-39-45(35-38-49(44)48)51-20-4-8-26-57(51)63(47-17-13-16-43(40-47)52-24-14-25-56-55-23-7-12-30-61(55)65-62(52)56)46-36-33-42(34-37-46)50-19-3-9-27-58(50)64-59-28-10-5-21-53(59)54-22-6-11-29-60(54)64/h1-40H
• InChIKey: OBIYQXMCYZIYNX-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-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-phenanthren-2-ylaniline?

The IUPAC name of N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-phenanthren-2-ylaniline (CID 139544505) is N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-phenanthren-2-ylaniline.

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

The canonical SMILES for N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-phenanthren-2-ylaniline is c1cc(-c2cccc3c2oc2ccccc23)cc(N(c2ccc(-c3ccccc3-n3c4ccccc4c4ccccc43)cc2)c2ccccc2-c2ccc3c(ccc4ccccc43)c2)c1.

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

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

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

N-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-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-[4-(2-carbazol-9-ylphenyl)phenyl]-N-(3-dibenzofuran-4-ylphenyl)-2-phenanthren-2-ylaniline is sourced from PubChem (CID 139544505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).