12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole

C51H36N4S — CID 167401697

About 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole

12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 167401697) has the molecular formula C51H36N4S and a molecular weight of 736.94 g/mol. Its IUPAC name is 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 167401697
• Molecular Formula: C51H36N4S
• Molecular Weight: 736.94 g/mol
• Exact Mass: 736.27
• IUPAC Name: 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: C=C(/C=C(C(=C\C1=CCCC=C1)\n1c2ccccc2c2ccc3c4ccccc4sc3c21)/c1ccccc1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C51H36N4S/c1-34(49-52-50(37-22-10-4-11-23-37)54-51(53-49)38-24-12-5-13-25-38)32-43(36-20-8-3-9-21-36)45(33-35-18-6-2-7-19-35)55-44-28-16-14-26-39(44)41-30-31-42-40-27-15-17-29-46(40)56-48(42)47(41)55/h3-6,8-33H,1-2,7H2/b43-32-,45-33-
• InChIKey: NITFQPJHKIQBAJ-YKYPXGBHSA-N
• XLogP: 13.60
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	736.94
LogP ≤ 5	13.60
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 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole (CID 167401697) is 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole is C=C(/C=C(C(=C\C1=CCCC=C1)\n1c2ccccc2c2ccc3c4ccccc4sc3c21)/c1ccccc1)c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is NITFQPJHKIQBAJ-YKYPXGBHSA-N. The full InChI is InChI=1S/C51H36N4S/c1-34(49-52-50(37-22-10-4-11-23-37)54-51(53-49)38-24-12-5-13-25-38)32-43(36-20-8-3-9-21-36)45(33-35-18-6-2-7-19-35)55-44-28-16-14-26-39(44)41-30-31-42-40-27-15-17-29-46(40)56-48(42)47(41)55/h3-6,8-33H,1-2,7H2/b43-32-,45-33-.

What are the key properties of 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole?

12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 736.94 g/mol, XLogP of 13.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[(1Z,3Z)-1-cyclohexa-1,5-dien-1-yl-5-(4,6-diphenyl-1,3,5-triazin-2-yl)-3-phenylhexa-1,3,5-trien-2-yl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 167401697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).