N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

C₆₆H₄₈N₂ — CID 166876411

About N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline

N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 166876411) has the molecular formula C₆₆H₄₈N₂ and a molecular weight of 869.12 g/mol. Its IUPAC name is N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 166876411
• Molecular Formula: C₆₆H₄₈N₂
• Molecular Weight: 869.12 g/mol
• Exact Mass: 868.38
• IUPAC Name: N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline
• SMILES: C1=CC(c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)c3c2)=CCC1
• InChI: InChI=1S/C66H48N2/c1-5-15-47(16-6-1)52-29-37-58(38-30-52)67(59-39-31-53(32-40-59)48-17-7-2-8-18-48)60-41-33-54(34-42-60)51-25-27-55(28-26-51)61-23-13-14-24-64(61)68-65-44-36-56(49-19-9-3-10-20-49)45-63(65)62-43-35-57(46-66(62)68)50-21-11-4-12-22-50/h1-3,5-11,13-46H,4,12H2
• InChIKey: KQCBPEABMDDBMP-UHFFFAOYSA-N
• XLogP: 18.32
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	869.12
LogP ≤ 5	18.32
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Frequently Asked Questions

What is the IUPAC name of N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline (CID 166876411) is N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is C1=CC(c2ccc3c4cc(-c5ccccc5)ccc4n(-c4ccccc4-c4ccc(-c5ccc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc5)cc4)c3c2)=CCC1.

What is the InChIKey of N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is KQCBPEABMDDBMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48N2/c1-5-15-47(16-6-1)52-29-37-58(38-30-52)67(59-39-31-53(32-40-59)48-17-7-2-8-18-48)60-41-33-54(34-42-60)51-25-27-55(28-26-51)61-23-13-14-24-64(61)68-65-44-36-56(49-19-9-3-10-20-49)45-63(65)62-43-35-57(46-66(62)68)50-21-11-4-12-22-50/h1-3,5-11,13-46H,4,12H2.

What are the key properties of N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline?

N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 869.12 g/mol, XLogP of 18.32, 10 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for N-[4-[4-[2-(2-cyclohexa-1,5-dien-1-yl-6-phenylcarbazol-9-yl)phenyl]phenyl]phenyl]-4-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 166876411), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 166876411 — identifiers, structure, computed properties (public domain)

How this page is built: methodology · editorial policy & corrections.