3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline

C56H48N2 — CID 138714454

About 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline

3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline (PubChem CID 138714454) has the molecular formula C56H48N2 and a molecular weight of 749.01 g/mol. Its IUPAC name is 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline.

Molecular Properties

• Compound Name: 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
• PubChem CID: 138714454
• Molecular Formula: C56H48N2
• Molecular Weight: 749.01 g/mol
• Exact Mass: 748.38
• IUPAC Name: 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline
• SMILES: C=CC1=C(C)c2cc3c4ccccc4n(/C(C)=C/C=C(\C)c4cccc(-c5cccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)c5)c4)c3cc2C1(C)C
• InChI: InChI=1S/C56H48N2/c1-7-52-40(4)50-36-51-49-26-14-15-27-54(49)57(55(51)37-53(50)56(52,5)6)39(3)29-28-38(2)43-20-16-21-44(34-43)45-22-17-25-48(35-45)58(46-23-12-9-13-24-46)47-32-30-42(31-33-47)41-18-10-8-11-19-41/h7-37H,1H2,2-6H3/b38-28+,39-29+
• InChIKey: UQHCZHLXECDHEP-IRKUSUMASA-N
• XLogP: 15.81
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 9
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	749.01
LogP ≤ 5	15.81
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?

The IUPAC name of 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline (CID 138714454) is 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline.

What is the SMILES notation for 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?

The canonical SMILES for 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline is C=CC1=C(C)c2cc3c4ccccc4n(/C(C)=C/C=C(\C)c4cccc(-c5cccc(N(c6ccccc6)c6ccc(-c7ccccc7)cc6)c5)c4)c3cc2C1(C)C.

What is the InChIKey of 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?

The InChIKey is UQHCZHLXECDHEP-IRKUSUMASA-N. The full InChI is InChI=1S/C56H48N2/c1-7-52-40(4)50-36-51-49-26-14-15-27-54(49)57(55(51)37-53(50)56(52,5)6)39(3)29-28-38(2)43-20-16-21-44(34-43)45-22-17-25-48(35-45)58(46-23-12-9-13-24-46)47-32-30-42(31-33-47)41-18-10-8-11-19-41/h7-37H,1H2,2-6H3/b38-28+,39-29+.

What are the key properties of 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline?

3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline has a molecular weight of 749.01 g/mol, XLogP of 15.81, 9 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[3-[(2E,4E)-5-(2-ethenyl-1,1,3-trimethylcyclopenta[b]carbazol-9-yl)hexa-2,4-dien-2-yl]phenyl]-N-phenyl-N-(4-phenylphenyl)aniline is sourced from PubChem (CID 138714454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).