2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine

C49H33N5S — CID 155049936

About 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine

2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine (PubChem CID 155049936) has the molecular formula C49H33N5S and a molecular weight of 723.91 g/mol. Its IUPAC name is 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine.

Molecular Properties

• Compound Name: 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine
• PubChem CID: 155049936
• Molecular Formula: C49H33N5S
• Molecular Weight: 723.91 g/mol
• Exact Mass: 723.25
• IUPAC Name: 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine
• SMILES: c1ccc(-c2ccc(-c3cc(-c4ccc(Sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4)nc(-c4ccccc4)n3)cc2)cc1
• InChI: InChI=1S/C49H33N5S/c1-5-14-34(15-6-1)35-24-26-36(27-25-35)44-33-45(51-46(50-44)38-16-7-2-8-17-38)37-28-30-42(31-29-37)55-43-23-13-22-41(32-43)49-53-47(39-18-9-3-10-19-39)52-48(54-49)40-20-11-4-12-21-40/h1-33H
• InChIKey: WUOQIAZLLBKVJA-UHFFFAOYSA-N
• XLogP: 12.48
• TPSA: 64.45 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	723.91
LogP ≤ 5	12.48
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Frequently Asked Questions

What is the IUPAC name of 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine?

The IUPAC name of 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine (CID 155049936) is 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine.

What is the SMILES notation for 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine?

The canonical SMILES for 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine is c1ccc(-c2ccc(-c3cc(-c4ccc(Sc5cccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)c5)cc4)nc(-c4ccccc4)n3)cc2)cc1.

What is the InChIKey of 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine?

The InChIKey is WUOQIAZLLBKVJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H33N5S/c1-5-14-34(15-6-1)35-24-26-36(27-25-35)44-33-45(51-46(50-44)38-16-7-2-8-17-38)37-28-30-42(31-29-37)55-43-23-13-22-41(32-43)49-53-47(39-18-9-3-10-19-39)52-48(54-49)40-20-11-4-12-21-40/h1-33H.

What are the key properties of 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine?

2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine has a molecular weight of 723.91 g/mol, XLogP of 12.48, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 2,4-diphenyl-6-[3-[4-[2-phenyl-6-(4-phenylphenyl)pyrimidin-4-yl]phenyl]sulfanylphenyl]-1,3,5-triazine is sourced from PubChem (CID 155049936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).