N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline

C51H43N5 — CID 88594122

About N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline

N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline (PubChem CID 88594122) has the molecular formula C51H43N5 and a molecular weight of 725.94 g/mol. Its IUPAC name is N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline.

Molecular Properties

• Compound Name: N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline
• PubChem CID: 88594122
• Molecular Formula: C51H43N5
• Molecular Weight: 725.94 g/mol
• Exact Mass: 725.35
• IUPAC Name: N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline
• SMILES: C/C=C(C(=C/CC)\c1ccccc1)/n1c(-c2ccc(N(c3ccccc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)nnc1C1C=CC=CC1
• InChI: InChI=1S/C51H43N5/c1-3-18-44(37-19-8-5-9-20-37)47(4-2)56-50(38-21-10-6-11-22-38)52-53-51(56)39-29-31-41(32-30-39)54(40-23-12-7-13-24-40)42-33-35-43(36-34-42)55-48-27-16-14-25-45(48)46-26-15-17-28-49(46)55/h4-21,23-36,38H,3,22H2,1-2H3/b44-18-,47-4+
• InChIKey: MIVJNVBRUTUCIA-ZUNVMMDRSA-N
• XLogP: 13.47
• TPSA: 38.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	725.94
LogP ≤ 5	13.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline?

The IUPAC name of N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline (CID 88594122) is N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline.

What is the SMILES notation for N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline?

The canonical SMILES for N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline is C/C=C(C(=C/CC)\c1ccccc1)/n1c(-c2ccc(N(c3ccccc3)c3ccc(-n4c5ccccc5c5ccccc54)cc3)cc2)nnc1C1C=CC=CC1.

What is the InChIKey of N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline?

The InChIKey is MIVJNVBRUTUCIA-ZUNVMMDRSA-N. The full InChI is InChI=1S/C51H43N5/c1-3-18-44(37-19-8-5-9-20-37)47(4-2)56-50(38-21-10-6-11-22-38)52-53-51(56)39-29-31-41(32-30-39)54(40-23-12-7-13-24-40)42-33-35-43(36-34-42)55-48-27-16-14-25-45(48)46-26-15-17-28-49(46)55/h4-21,23-36,38H,3,22H2,1-2H3/b44-18-,47-4+.

What are the key properties of N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline?

N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline has a molecular weight of 725.94 g/mol, XLogP of 13.47, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for N-(4-carbazol-9-ylphenyl)-4-[5-cyclohexa-2,4-dien-1-yl-4-[(2E,4Z)-4-phenylhepta-2,4-dien-3-yl]-1,2,4-triazol-3-yl]-N-phenylaniline is sourced from PubChem (CID 88594122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).