9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole

C52H38N4 — CID 166739384

About 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole (PubChem CID 166739384) has the molecular formula C52H38N4 and a molecular weight of 718.90 g/mol. Its IUPAC name is 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole.

Molecular Properties

• Compound Name: 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole
• PubChem CID: 166739384
• Molecular Formula: C52H38N4
• Molecular Weight: 718.90 g/mol
• Exact Mass: 718.31
• IUPAC Name: 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole
• SMILES: C=C/C=C\C=C(/C)c1cc(-c2ccccc2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1
• InChI: InChI=1S/C52H38N4/c1-3-4-8-19-36(2)41-32-42(37-20-9-5-10-21-37)34-43(33-41)40-30-31-49(56-47-28-17-15-26-44(47)45-27-16-18-29-48(45)56)46(35-40)52-54-50(38-22-11-6-12-23-38)53-51(55-52)39-24-13-7-14-25-39/h3-35H,1H2,2H3/b8-4-,36-19+
• InChIKey: JCLHQYIFKSYTMX-FBUYGAKDSA-N
• XLogP: 13.45
• TPSA: 43.60 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 9
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.90
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole?

The IUPAC name of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole (CID 166739384) is 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole.

What is the SMILES notation for 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole?

The canonical SMILES for 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole is C=C/C=C\C=C(/C)c1cc(-c2ccccc2)cc(-c2ccc(-n3c4ccccc4c4ccccc43)c(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)c2)c1.

What is the InChIKey of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole?

The InChIKey is JCLHQYIFKSYTMX-FBUYGAKDSA-N. The full InChI is InChI=1S/C52H38N4/c1-3-4-8-19-36(2)41-32-42(37-20-9-5-10-21-37)34-43(33-41)40-30-31-49(56-47-28-17-15-26-44(47)45-27-16-18-29-48(45)56)46(35-40)52-54-50(38-22-11-6-12-23-38)53-51(55-52)39-24-13-7-14-25-39/h3-35H,1H2,2H3/b8-4-,36-19+.

What are the key properties of 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole?

9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole has a molecular weight of 718.90 g/mol, XLogP of 13.45, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-[3-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-5-phenylphenyl]phenyl]carbazole is sourced from PubChem (CID 166739384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).