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

C68H44N2O — CID 147662052

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

N-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline (PubChem CID 147662052) has the molecular formula C68H44N2O and a molecular weight of 905.11 g/mol. Its IUPAC name is N-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline.

Molecular Properties

• Compound Name: N-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline
• PubChem CID: 147662052
• Molecular Formula: C68H44N2O
• Molecular Weight: 905.11 g/mol
• Exact Mass: 904.35
• IUPAC Name: N-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline
• SMILES: c1cc(-c2ccc(N(c3cccc(-c4ccc5c(c4)oc4ccccc45)c3)c3ccccc3-c3ccc4c(ccc5ccccc54)c3)cc2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1
• InChI: InChI=1S/C68H44N2O/c1-2-18-57-47(13-1)27-28-52-42-53(34-39-58(52)57)59-19-3-7-23-64(59)69(56-17-12-16-50(43-56)51-33-40-63-62-22-6-10-26-67(62)71-68(63)44-51)54-35-29-45(30-36-54)48-14-11-15-49(41-48)46-31-37-55(38-32-46)70-65-24-8-4-20-60(65)61-21-5-9-25-66(61)70/h1-44H
• InChIKey: GLOBFIBBXRDFLU-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-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline?

The IUPAC name of N-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline (CID 147662052) is N-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline.

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

The canonical SMILES for N-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline is c1cc(-c2ccc(N(c3cccc(-c4ccc5c(c4)oc4ccccc45)c3)c3ccccc3-c3ccc4c(ccc5ccccc54)c3)cc2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)cc2)c1.

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

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

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

N-[4-[3-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline 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-(4-carbazol-9-ylphenyl)phenyl]phenyl]-N-(3-dibenzofuran-3-ylphenyl)-2-phenanthren-2-ylaniline is sourced from PubChem (CID 147662052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).