12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

C63H44N4S — CID 167401608

About 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (PubChem CID 167401608) has the molecular formula C63H44N4S and a molecular weight of 889.14 g/mol. Its IUPAC name is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

Molecular Properties

• Compound Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
• PubChem CID: 167401608
• Molecular Formula: C63H44N4S
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.33
• IUPAC Name: 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole
• SMILES: C=C/C=C\C=C\c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C3C=CC(c4ccccc4)=CC3)c2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1
• InChI: InChI=1S/C63H44N4S/c1-2-3-4-8-19-42-30-32-45(33-31-42)54-40-49(63-65-61(47-22-11-6-12-23-47)64-62(66-63)48-24-13-7-14-25-48)41-55(46-36-34-44(35-37-46)43-20-9-5-10-21-43)58(54)67-56-28-17-15-26-50(56)52-38-39-53-51-27-16-18-29-57(51)68-60(53)59(52)67/h2-36,38-41,46H,1,37H2/b4-3-,19-8+
• InChIKey: JCBCRORQLIBANT-DQTJUKQTSA-N
• XLogP: 16.89
• TPSA: 43.60 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	16.89
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-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The IUPAC name of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole (CID 167401608) is 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole.

What is the SMILES notation for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The canonical SMILES for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is C=C/C=C\C=C\c1ccc(-c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc(C3C=CC(c4ccccc4)=CC3)c2-n2c3ccccc3c3ccc4c5ccccc5sc4c32)cc1.

What is the InChIKey of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

The InChIKey is JCBCRORQLIBANT-DQTJUKQTSA-N. The full InChI is InChI=1S/C63H44N4S/c1-2-3-4-8-19-42-30-32-45(33-31-42)54-40-49(63-65-61(47-22-11-6-12-23-47)64-62(66-63)48-24-13-7-14-25-48)41-55(46-36-34-44(35-37-46)43-20-9-5-10-21-43)58(54)67-56-28-17-15-26-50(56)52-38-39-53-51-27-16-18-29-57(51)68-60(53)59(52)67/h2-36,38-41,46H,1,37H2/b4-3-,19-8+.

What are the key properties of 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole?

12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole has a molecular weight of 889.14 g/mol, XLogP of 16.89, 10 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-[4-[(1E,3Z)-hexa-1,3,5-trienyl]phenyl]-6-(4-phenylcyclohexa-2,4-dien-1-yl)phenyl]-[1]benzothiolo[2,3-a]carbazole is sourced from PubChem (CID 167401608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).