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

C52H36N4S — CID 166736645

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

2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole (PubChem CID 166736645) has the molecular formula C52H36N4S and a molecular weight of 748.96 g/mol. Its IUPAC name is 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole.

Molecular Properties

• Compound Name: 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole
• PubChem CID: 166736645
• Molecular Formula: C52H36N4S
• Molecular Weight: 748.96 g/mol
• Exact Mass: 748.27
• IUPAC Name: 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole
• SMILES: C=C/C=C\C=C(/C)n1c2ccccc2c2ccc(-c3cccc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5sc6ccccc6c5c4)c3)cc21
• InChI: InChI=1S/C52H36N4S/c1-3-4-7-17-34(2)56-46-26-14-12-24-41(46)42-29-28-39(33-47(42)56)37-22-16-23-38(30-37)40-31-44-43-25-13-15-27-48(43)57-49(44)45(32-40)52-54-50(35-18-8-5-9-19-35)53-51(55-52)36-20-10-6-11-21-36/h3-33H,1H2,2H3/b7-4-,34-17+
• InChIKey: PYLNEGPGBSONPI-XJFPEOTMSA-N
• XLogP: 14.29
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	748.96
LogP ≤ 5	14.29
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 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole?

The IUPAC name of 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole (CID 166736645) is 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole.

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

The canonical SMILES for 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole is C=C/C=C\C=C(/C)n1c2ccccc2c2ccc(-c3cccc(-c4cc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)c5sc6ccccc6c5c4)c3)cc21.

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

The InChIKey is PYLNEGPGBSONPI-XJFPEOTMSA-N. The full InChI is InChI=1S/C52H36N4S/c1-3-4-7-17-34(2)56-46-26-14-12-24-41(46)42-29-28-39(33-47(42)56)37-22-16-23-38(30-37)40-31-44-43-25-13-15-27-48(43)57-49(44)45(32-40)52-54-50(35-18-8-5-9-19-35)53-51(55-52)36-20-10-6-11-21-36/h3-33H,1H2,2H3/b7-4-,34-17+.

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

2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole has a molecular weight of 748.96 g/mol, XLogP of 14.29, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]phenyl]-9-[(2E,4Z)-hepta-2,4,6-trien-2-yl]carbazole is sourced from PubChem (CID 166736645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).