[4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol

C38H38O2S — CID 132604081

IUPAC[4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)c2cc(-c3ccccc3)c(C(O)c3c(C)cc(C)cc3C)cc2Sc2ccccc2)c(C)c1
InChIInChI=1S/C38H38O2S/c1-23-17-25(3)35(26(4)18-23)37(39)32-22-34(41-30-15-11-8-12-16-30)33(21-31(32)29-13-9-7-10-14-29)38(40)36-27(5)19-24(2)20-28(36)6/h7-22,37-40H,1-6H3
InChIKeyZZTBGPDBWBHGKQ-UHFFFAOYSA-N
MW558.79 g/mol
LogP9.52
Rot. Bonds7

About [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol

[4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol (PubChem CID 132604081) has the molecular formula C38H38O2S and a molecular weight of 558.79 g/mol. Its IUPAC name is [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol.

Molecular Properties

Compound Name[4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol
PubChem CID132604081
Molecular FormulaC38H38O2S
Molecular Weight558.79 g/mol
Exact Mass558.26
IUPAC Name[4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol
SMILESCc1cc(C)c(C(O)c2cc(-c3ccccc3)c(C(O)c3c(C)cc(C)cc3C)cc2Sc2ccccc2)c(C)c1
InChIInChI=1S/C38H38O2S/c1-23-17-25(3)35(26(4)18-23)37(39)32-22-34(41-30-15-11-8-12-16-30)33(21-31(32)29-13-9-7-10-14-29)38(40)36-27(5)19-24(2)20-28(36)6/h7-22,37-40H,1-6H3
InChIKeyZZTBGPDBWBHGKQ-UHFFFAOYSA-N
XLogP9.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.79
LogP ≤ 59.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol?
The IUPAC name of [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol (CID 132604081) is [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol.
What is the SMILES notation for [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol?
The canonical SMILES for [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol is Cc1cc(C)c(C(O)c2cc(-c3ccccc3)c(C(O)c3c(C)cc(C)cc3C)cc2Sc2ccccc2)c(C)c1.
What is the InChIKey of [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol?
The InChIKey is ZZTBGPDBWBHGKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H38O2S/c1-23-17-25(3)35(26(4)18-23)37(39)32-22-34(41-30-15-11-8-12-16-30)33(21-31(32)29-13-9-7-10-14-29)38(40)36-27(5)19-24(2)20-28(36)6/h7-22,37-40H,1-6H3.
What are the key properties of [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol?
[4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol has a molecular weight of 558.79 g/mol, XLogP of 9.52, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[hydroxy-(2,4,6-trimethylphenyl)methyl]-2-phenyl-5-phenylsulfanylphenyl]-(2,4,6-trimethylphenyl)methanol is sourced from PubChem (CID 132604081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).