2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole

C58H40N4S — CID 167057938

About 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole

2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole (PubChem CID 167057938) has the molecular formula C58H40N4S and a molecular weight of 825.05 g/mol. Its IUPAC name is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole.

Molecular Properties

• Compound Name: 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole
• PubChem CID: 167057938
• Molecular Formula: C58H40N4S
• Molecular Weight: 825.05 g/mol
• Exact Mass: 824.30
• IUPAC Name: 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole
• SMILES: C=C/C=C\C=C(/C)n1c2ccccc2c2cc3sc4ccc(-c5ccc(-c6ccccc6-c6ccccc6)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c3cc21
• InChI: InChI=1S/C58H40N4S/c1-3-4-8-19-38(2)62-52-29-18-17-28-47(52)48-37-55-50(36-53(48)62)49-34-43(31-33-54(49)63-55)46-32-30-42(45-27-16-15-26-44(45)39-20-9-5-10-21-39)35-51(46)58-60-56(40-22-11-6-12-23-40)59-57(61-58)41-24-13-7-14-25-41/h3-37H,1H2,2H3/b8-4-,38-19+
• InChIKey: OSFBPGRHJZXBCC-ACBVEVSBSA-N
• XLogP: 15.95
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.05
LogP ≤ 5	15.95
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-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole?

The IUPAC name of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole (CID 167057938) is 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole.

What is the SMILES notation for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole?

The canonical SMILES for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole is C=C/C=C\C=C(/C)n1c2ccccc2c2cc3sc4ccc(-c5ccc(-c6ccccc6-c6ccccc6)cc5-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4c3cc21.

What is the InChIKey of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole?

The InChIKey is OSFBPGRHJZXBCC-ACBVEVSBSA-N. The full InChI is InChI=1S/C58H40N4S/c1-3-4-8-19-38(2)62-52-29-18-17-28-47(52)48-37-55-50(36-53(48)62)49-34-43(31-33-54(49)63-55)46-32-30-42(45-27-16-15-26-44(45)39-20-9-5-10-21-39)35-51(46)58-60-56(40-22-11-6-12-23-40)59-57(61-58)41-24-13-7-14-25-41/h3-37H,1H2,2H3/b8-4-,38-19+.

What are the key properties of 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole?

2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole has a molecular weight of 825.05 g/mol, XLogP of 15.95, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)-4-(2-phenylphenyl)phenyl]-11-[(2E,4Z)-hepta-2,4,6-trien-2-yl]-[1]benzothiolo[3,2-b]carbazole is sourced from PubChem (CID 167057938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).