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

C68H44N2O — CID 139545424

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

2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (PubChem CID 139545424) has the molecular formula C68H44N2O and a molecular weight of 905.11 g/mol. Its IUPAC name is 2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: 2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
• PubChem CID: 139545424
• Molecular Formula: C68H44N2O
• Molecular Weight: 905.11 g/mol
• Exact Mass: 904.35
• IUPAC Name: 2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline
• SMILES: c1cc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc(-c2ccccc2-n2c3ccccc3c3ccccc32)c1
• InChI: InChI=1S/C68H44N2O/c1-2-20-52-49(17-1)44-62(57-24-4-3-23-56(52)57)46-37-41-51(42-38-46)69(50-39-35-45(36-40-50)55-28-16-29-61-60-27-9-14-34-67(60)71-68(55)61)63-30-10-5-21-53(63)47-18-15-19-48(43-47)54-22-6-11-31-64(54)70-65-32-12-7-25-58(65)59-26-8-13-33-66(59)70/h1-44H
• InChIKey: QKMWWZQFLZYCOP-UHFFFAOYSA-N
• XLogP: 19.13
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	905.11
LogP ≤ 5	19.13
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 2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline?

The IUPAC name of 2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline (CID 139545424) is 2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline.

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

The canonical SMILES for 2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is c1cc(-c2ccccc2N(c2ccc(-c3cc4ccccc4c4ccccc34)cc2)c2ccc(-c3cccc4c3oc3ccccc34)cc2)cc(-c2ccccc2-n2c3ccccc3c3ccccc32)c1.

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

The InChIKey is QKMWWZQFLZYCOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H44N2O/c1-2-20-52-49(17-1)44-62(57-24-4-3-23-56(52)57)46-37-41-51(42-38-46)69(50-39-35-45(36-40-50)55-28-16-29-61-60-27-9-14-34-67(60)71-68(55)61)63-30-10-5-21-53(63)47-18-15-19-48(43-47)54-22-6-11-31-64(54)70-65-32-12-7-25-58(65)59-26-8-13-33-66(59)70/h1-44H.

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

2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline has a molecular weight of 905.11 g/mol, XLogP of 19.13, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-(2-carbazol-9-ylphenyl)phenyl]-N-(4-dibenzofuran-4-ylphenyl)-N-(4-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 139545424), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).