N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline

C68H44N2O — CID 155398358

About N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline

N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline (PubChem CID 155398358) has the molecular formula C68H44N2O and a molecular weight of 905.11 g/mol. Its IUPAC name is N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline
• PubChem CID: 155398358
• Molecular Formula: C68H44N2O
• Molecular Weight: 905.11 g/mol
• Exact Mass: 904.35
• IUPAC Name: N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline
• SMILES: c1cc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccccc3-c3cccc4oc5ccccc5c34)cc2)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1
• InChI: InChI=1S/C68H44N2O/c1-2-19-56-47(14-1)30-31-52-43-51(36-41-57(52)56)46-34-39-54(40-35-46)69(63-25-7-5-22-60(63)61-24-13-29-67-68(61)62-23-6-10-28-66(62)71-67)53-37-32-45(33-38-53)48-15-11-16-49(42-48)50-17-12-18-55(44-50)70-64-26-8-3-20-58(64)59-21-4-9-27-65(59)70/h1-44H
• InChIKey: KWTWSXGTMLZJDK-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 N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline?

The IUPAC name of N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline (CID 155398358) is N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline.

What is the SMILES notation for N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline?

The canonical SMILES for N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline is c1cc(-c2ccc(N(c3ccc(-c4ccc5c(ccc6ccccc65)c4)cc3)c3ccccc3-c3cccc4oc5ccccc5c34)cc2)cc(-c2cccc(-n3c4ccccc4c4ccccc43)c2)c1.

What is the InChIKey of N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline?

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

What are the key properties of N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline?

N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-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 N-[4-[3-(3-carbazol-9-ylphenyl)phenyl]phenyl]-2-dibenzofuran-1-yl-N-(4-phenanthren-2-ylphenyl)aniline is sourced from PubChem (CID 155398358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).