N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline

C68H45NO — CID 169063593

About N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline

N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline (PubChem CID 169063593) has the molecular formula C68H45NO and a molecular weight of 892.11 g/mol. Its IUPAC name is N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline.

Molecular Properties

• Compound Name: N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
• PubChem CID: 169063593
• Molecular Formula: C68H45NO
• Molecular Weight: 892.11 g/mol
• Exact Mass: 891.35
• IUPAC Name: N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline
• SMILES: c1ccc(-c2ccc(-c3ccc(N(c4cccc(-c5ccc6c(c5)c(-c5ccccc5)c(-c5ccccc5)c5ccccc56)c4)c4cccc(-c5cccc6c5oc5ccccc56)c4)cc3)cc2)cc1
• InChI: InChI=1S/C68H45NO/c1-4-17-46(18-5-1)47-33-35-48(36-34-47)49-37-40-55(41-38-49)69(57-26-15-24-54(44-57)58-30-16-31-63-61-28-12-13-32-65(61)70-68(58)63)56-25-14-23-52(43-56)53-39-42-60-59-27-10-11-29-62(59)66(50-19-6-2-7-20-50)67(64(60)45-53)51-21-8-3-9-22-51/h1-45H
• InChIKey: XEODVXWLZDBCIS-UHFFFAOYSA-N
• XLogP: 19.36
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	892.11
LogP ≤ 5	19.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The IUPAC name of N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline (CID 169063593) is N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline.

What is the SMILES notation for N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The canonical SMILES for N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline is c1ccc(-c2ccc(-c3ccc(N(c4cccc(-c5ccc6c(c5)c(-c5ccccc5)c(-c5ccccc5)c5ccccc56)c4)c4cccc(-c5cccc6c5oc5ccccc56)c4)cc3)cc2)cc1.

What is the InChIKey of N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline?

The InChIKey is XEODVXWLZDBCIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H45NO/c1-4-17-46(18-5-1)47-33-35-48(36-34-47)49-37-40-55(41-38-49)69(57-26-15-24-54(44-57)58-30-16-31-63-61-28-12-13-32-65(61)70-68(58)63)56-25-14-23-52(43-56)53-39-42-60-59-27-10-11-29-62(59)66(50-19-6-2-7-20-50)67(64(60)45-53)51-21-8-3-9-22-51/h1-45H.

What are the key properties of N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline?

N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline has a molecular weight of 892.11 g/mol, XLogP of 19.36, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-(3-dibenzofuran-4-ylphenyl)-3-(9,10-diphenylphenanthren-2-yl)-N-[4-(4-phenylphenyl)phenyl]aniline is sourced from PubChem (CID 169063593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).