2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol

C49H31N5S2 — CID 176777174

About 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol (PubChem CID 176777174) has the molecular formula C49H31N5S2 and a molecular weight of 753.96 g/mol. Its IUPAC name is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol.

Molecular Properties

• Compound Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol
• PubChem CID: 176777174
• Molecular Formula: C49H31N5S2
• Molecular Weight: 753.96 g/mol
• Exact Mass: 753.20
• IUPAC Name: 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol
• SMILES: Sc1c(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)cc2)cccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C49H31N5S2/c55-44-38(20-12-21-40(44)49-53-47(35-15-6-2-7-16-35)52-48(54-49)36-17-8-3-9-18-36)33-27-23-31(24-28-33)32-25-29-37(30-26-32)46-50-42(34-13-4-1-5-14-34)45-43(51-46)39-19-10-11-22-41(39)56-45/h1-30,55H
• InChIKey: WQWYJUJEBBNOKP-UHFFFAOYSA-N
• XLogP: 12.99
• TPSA: 64.45 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	753.96
LogP ≤ 5	12.99
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol?

The IUPAC name of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol (CID 176777174) is 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol.

What is the SMILES notation for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol?

The canonical SMILES for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol is Sc1c(-c2ccc(-c3ccc(-c4nc(-c5ccccc5)c5sc6ccccc6c5n4)cc3)cc2)cccc1-c1nc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol?

The InChIKey is WQWYJUJEBBNOKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N5S2/c55-44-38(20-12-21-40(44)49-53-47(35-15-6-2-7-16-35)52-48(54-49)36-17-8-3-9-18-36)33-27-23-31(24-28-33)32-25-29-37(30-26-32)46-50-42(34-13-4-1-5-14-34)45-43(51-46)39-19-10-11-22-41(39)56-45/h1-30,55H.

What are the key properties of 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol?

2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol has a molecular weight of 753.96 g/mol, XLogP of 12.99, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4,6-diphenyl-1,3,5-triazin-2-yl)-6-[4-[4-(4-phenyl-[1]benzothiolo[3,2-d]pyrimidin-2-yl)phenyl]phenyl]benzenethiol is sourced from PubChem (CID 176777174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).