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

C68H44N2O — CID 155398217

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

N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-phenanthren-9-ylphenyl)aniline (PubChem CID 155398217) has the molecular formula C68H44N2O and a molecular weight of 905.11 g/mol. Its IUPAC name is N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-phenanthren-9-ylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-phenanthren-9-ylphenyl)aniline
• PubChem CID: 155398217
• Molecular Formula: C68H44N2O
• Molecular Weight: 905.11 g/mol
• Exact Mass: 904.35
• IUPAC Name: N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-phenanthren-9-ylphenyl)aniline
• SMILES: c1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2ccc(-c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc2)c2cccc(-c3cccc4oc5ccccc5c34)c2)c1
• InChI: InChI=1S/C68H44N2O/c1-2-22-56-51(15-1)44-63(59-24-4-3-23-58(56)59)50-18-13-20-54(43-50)69(53-19-12-17-49(42-53)57-28-14-32-67-68(57)62-27-7-10-31-66(62)71-67)52-39-37-46(38-40-52)45-33-35-47(36-34-45)48-16-11-21-55(41-48)70-64-29-8-5-25-60(64)61-26-6-9-30-65(61)70/h1-44H
• InChIKey: GYAGJNXZFUADJN-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-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-phenanthren-9-ylphenyl)aniline?

The IUPAC name of N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-phenanthren-9-ylphenyl)aniline (CID 155398217) is N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-phenanthren-9-ylphenyl)aniline.

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

The canonical SMILES for N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-phenanthren-9-ylphenyl)aniline is c1cc(-c2cc3ccccc3c3ccccc23)cc(N(c2ccc(-c3ccc(-c4cccc(-n5c6ccccc6c6ccccc65)c4)cc3)cc2)c2cccc(-c3cccc4oc5ccccc5c34)c2)c1.

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

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

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

N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-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 N-[4-[4-(3-carbazol-9-ylphenyl)phenyl]phenyl]-3-dibenzofuran-1-yl-N-(3-phenanthren-9-ylphenyl)aniline is sourced from PubChem (CID 155398217), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).