2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol

C63H44N4S — CID 177276916

About 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol

2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol (PubChem CID 177276916) has the molecular formula C63H44N4S and a molecular weight of 889.14 g/mol. Its IUPAC name is 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol.

Molecular Properties

• Compound Name: 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol
• PubChem CID: 177276916
• Molecular Formula: C63H44N4S
• Molecular Weight: 889.14 g/mol
• Exact Mass: 888.33
• IUPAC Name: 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol
• SMILES: Sc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2nc(C3=CC(c4ccccc4)CC(c4ccccc4)=C3)nc(-c3ccccc3)n2)cc1-c1ccccc1
• InChI: InChI=1S/C63H44N4S/c68-59-33-19-17-30-52(59)47-34-35-58-56(39-47)53-31-16-18-32-57(53)67(58)60-54(44-24-10-3-11-25-44)40-51(41-55(60)45-26-12-4-13-27-45)63-65-61(46-28-14-5-15-29-46)64-62(66-63)50-37-48(42-20-6-1-7-21-42)36-49(38-50)43-22-8-2-9-23-43/h1-35,37-41,48,68H,36H2
• InChIKey: ZDKGJYBZBBOSMQ-UHFFFAOYSA-N
• XLogP: 16.25
• TPSA: 43.60 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	889.14
LogP ≤ 5	16.25
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'thiol_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol?

The IUPAC name of 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol (CID 177276916) is 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol.

What is the SMILES notation for 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol?

The canonical SMILES for 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol is Sc1ccccc1-c1ccc2c(c1)c1ccccc1n2-c1c(-c2ccccc2)cc(-c2nc(C3=CC(c4ccccc4)CC(c4ccccc4)=C3)nc(-c3ccccc3)n2)cc1-c1ccccc1.

What is the InChIKey of 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol?

The InChIKey is ZDKGJYBZBBOSMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H44N4S/c68-59-33-19-17-30-52(59)47-34-35-58-56(39-47)53-31-16-18-32-57(53)67(58)60-54(44-24-10-3-11-25-44)40-51(41-55(60)45-26-12-4-13-27-45)63-65-61(46-28-14-5-15-29-46)64-62(66-63)50-37-48(42-20-6-1-7-21-42)36-49(38-50)43-22-8-2-9-23-43/h1-35,37-41,48,68H,36H2.

What are the key properties of 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol?

2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol has a molecular weight of 889.14 g/mol, XLogP of 16.25, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[9-[4-[4-(3,5-diphenylcyclohexa-1,5-dien-1-yl)-6-phenyl-1,3,5-triazin-2-yl]-2,6-diphenylphenyl]carbazol-3-yl]benzenethiol is sourced from PubChem (CID 177276916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).