3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole

C53H41N5 — CID 142521171

About 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole

3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole (PubChem CID 142521171) has the molecular formula C53H41N5 and a molecular weight of 747.95 g/mol. Its IUPAC name is 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole.

Molecular Properties

• Compound Name: 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole
• PubChem CID: 142521171
• Molecular Formula: C53H41N5
• Molecular Weight: 747.95 g/mol
• Exact Mass: 747.34
• IUPAC Name: 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole
• SMILES: C=C/C=C\c1c(C)c(C)c(/C=C(\C=C)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C53H41N5/c1-5-7-29-47-36(3)37(4)50(35-38(6-2)41-31-32-49-46(34-41)45-28-17-18-30-48(45)57(49)43-25-15-10-16-26-43)58(47)44-27-19-24-42(33-44)53-55-51(39-20-11-8-12-21-39)54-52(56-53)40-22-13-9-14-23-40/h5-35H,1-2H2,3-4H3/b29-7-,38-35+
• InChIKey: ZWWCMUQHLCDFHK-VLHJCRECSA-N
• XLogP: 13.30
• TPSA: 48.53 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	747.95
LogP ≤ 5	13.30
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 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole?

The IUPAC name of 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole (CID 142521171) is 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole.

What is the SMILES notation for 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole?

The canonical SMILES for 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole is C=C/C=C\c1c(C)c(C)c(/C=C(\C=C)c2ccc3c(c2)c2ccccc2n3-c2ccccc2)n1-c1cccc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.

What is the InChIKey of 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole?

The InChIKey is ZWWCMUQHLCDFHK-VLHJCRECSA-N. The full InChI is InChI=1S/C53H41N5/c1-5-7-29-47-36(3)37(4)50(35-38(6-2)41-31-32-49-46(34-41)45-28-17-18-30-48(45)57(49)43-25-15-10-16-26-43)58(47)44-27-19-24-42(33-44)53-55-51(39-20-11-8-12-21-39)54-52(56-53)40-22-13-9-14-23-40/h5-35H,1-2H2,3-4H3/b29-7-,38-35+.

What are the key properties of 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole?

3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole has a molecular weight of 747.95 g/mol, XLogP of 13.30, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[(1E)-1-[5-[(1Z)-buta-1,3-dienyl]-1-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-3,4-dimethylpyrrol-2-yl]buta-1,3-dien-2-yl]-9-phenylcarbazole is sourced from PubChem (CID 142521171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).