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

C54H36N6S — CID 140904949

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

2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (PubChem CID 140904949) has the molecular formula C54H36N6S and a molecular weight of 800.99 g/mol. Its IUPAC name is 2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

Molecular Properties

• Compound Name: 2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• PubChem CID: 140904949
• Molecular Formula: C54H36N6S
• Molecular Weight: 800.99 g/mol
• Exact Mass: 800.27
• IUPAC Name: 2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine
• SMILES: c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(Sc5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5)cc4)cc3)n2)cc1
• InChI: InChI=1S/C54H36N6S/c1-5-13-41(14-6-1)49-55-50(42-15-7-2-8-16-42)58-53(57-49)45-25-21-37(22-26-45)39-29-33-47(34-30-39)61-48-35-31-40(32-36-48)38-23-27-46(28-24-38)54-59-51(43-17-9-3-10-18-43)56-52(60-54)44-19-11-4-12-20-44/h1-36H
• InChIKey: ZIAAANKKIJMMNQ-UHFFFAOYSA-N
• XLogP: 13.54
• TPSA: 77.34 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	800.99
LogP ≤ 5	13.54
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

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

The IUPAC name of 2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine (CID 140904949) is 2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine.

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

The canonical SMILES for 2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is c1ccc(-c2nc(-c3ccccc3)nc(-c3ccc(-c4ccc(Sc5ccc(-c6ccc(-c7nc(-c8ccccc8)nc(-c8ccccc8)n7)cc6)cc5)cc4)cc3)n2)cc1.

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

The InChIKey is ZIAAANKKIJMMNQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H36N6S/c1-5-13-41(14-6-1)49-55-50(42-15-7-2-8-16-42)58-53(57-49)45-25-21-37(22-26-45)39-29-33-47(34-30-39)61-48-35-31-40(32-36-48)38-23-27-46(28-24-38)54-59-51(43-17-9-3-10-18-43)56-52(60-54)44-19-11-4-12-20-44/h1-36H.

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

2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine has a molecular weight of 800.99 g/mol, XLogP of 13.54, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]sulfanylphenyl]phenyl]-4,6-diphenyl-1,3,5-triazine is sourced from PubChem (CID 140904949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).