4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol

C48H69N3O3S3 — CID 11842912

About 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol

4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol (PubChem CID 11842912) has the molecular formula C48H69N3O3S3 and a molecular weight of 832.30 g/mol. Its IUPAC name is 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol.

Molecular Properties

• Compound Name: 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol
• PubChem CID: 11842912
• Molecular Formula: C48H69N3O3S3
• Molecular Weight: 832.30 g/mol
• Exact Mass: 831.45
• IUPAC Name: 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol
• SMILES: CCCCc1ccc(SC(Cc2nc(CC(Sc3ccc(CCCC)cc3)C(C)(C)O)nc(CC(Sc3ccc(CCCC)cc3)C(C)(C)O)n2)C(C)(C)O)cc1
• InChI: InChI=1S/C48H69N3O3S3/c1-10-13-16-34-19-25-37(26-20-34)55-40(46(4,5)52)31-43-49-44(32-41(47(6,7)53)56-38-27-21-35(22-28-38)17-14-11-2)51-45(50-43)33-42(48(8,9)54)57-39-29-23-36(24-30-39)18-15-12-3/h19-30,40-42,52-54H,10-18,31-33H2,1-9H3
• InChIKey: AWTSHJXYCXREAO-UHFFFAOYSA-N
• XLogP: 11.32
• TPSA: 99.36 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 9
• Rotatable Bonds: 24
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	832.30
LogP ≤ 5	11.32
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	9

Frequently Asked Questions

What is the IUPAC name of 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol?

The IUPAC name of 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol (CID 11842912) is 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol.

What is the SMILES notation for 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol?

The canonical SMILES for 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol is CCCCc1ccc(SC(Cc2nc(CC(Sc3ccc(CCCC)cc3)C(C)(C)O)nc(CC(Sc3ccc(CCCC)cc3)C(C)(C)O)n2)C(C)(C)O)cc1.

What is the InChIKey of 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol?

The InChIKey is AWTSHJXYCXREAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H69N3O3S3/c1-10-13-16-34-19-25-37(26-20-34)55-40(46(4,5)52)31-43-49-44(32-41(47(6,7)53)56-38-27-21-35(22-28-38)17-14-11-2)51-45(50-43)33-42(48(8,9)54)57-39-29-23-36(24-30-39)18-15-12-3/h19-30,40-42,52-54H,10-18,31-33H2,1-9H3.

What are the key properties of 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol?

4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol has a molecular weight of 832.30 g/mol, XLogP of 11.32, 24 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,6-bis[2-(4-butylphenyl)sulfanyl-3-hydroxy-3-methylbutyl]-1,3,5-triazin-2-yl]-3-(4-butylphenyl)sulfanyl-2-methylbutan-2-ol is sourced from PubChem (CID 11842912), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).