4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol

C54H78O9S3 — CID 87994100

IUPAC4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Cc2c(S(C)(=O)=O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(S(C)(=O)=O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2S(C)(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C54H78O9S3/c1-49(2,3)37-25-31(26-38(43(37)55)50(4,5)6)22-34-46(64(19,58)59)35(23-32-27-39(51(7,8)9)44(56)40(28-32)52(10,11)12)48(66(21,62)63)36(47(34)65(20,60)61)24-33-29-41(53(13,14)15)45(57)42(30-33)54(16,17)18/h25-30,55-57H,22-24H2,1-21H3
InChIKeyQKQVDSWRRPTENH-UHFFFAOYSA-N
MW967.41 g/mol
LogP11.57
Rot. Bonds9

About 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol

4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol (PubChem CID 87994100) has the molecular formula C54H78O9S3 and a molecular weight of 967.41 g/mol. Its IUPAC name is 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol.

Molecular Properties

Compound Name4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
PubChem CID87994100
Molecular FormulaC54H78O9S3
Molecular Weight967.41 g/mol
Exact Mass966.48
IUPAC Name4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol
SMILESCC(C)(C)c1cc(Cc2c(S(C)(=O)=O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(S(C)(=O)=O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2S(C)(=O)=O)cc(C(C)(C)C)c1O
InChIInChI=1S/C54H78O9S3/c1-49(2,3)37-25-31(26-38(43(37)55)50(4,5)6)22-34-46(64(19,58)59)35(23-32-27-39(51(7,8)9)44(56)40(28-32)52(10,11)12)48(66(21,62)63)36(47(34)65(20,60)61)24-33-29-41(53(13,14)15)45(57)42(30-33)54(16,17)18/h25-30,55-57H,22-24H2,1-21H3
InChIKeyQKQVDSWRRPTENH-UHFFFAOYSA-N
XLogP11.57
TPSA163.11 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.41
LogP ≤ 511.57
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

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Related Compounds

2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylamino)phenyl]methyl]-2,6-ditert-butylphenol
CID 174668759
2,6-ditert-butyl-4-[[2,4,6-tributyl-3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]phenyl]methyl]phenol
CID 137459723
2,6-ditert-butyl-4-(nitrosomethyl)phenol
CID 54100018
2,6-ditert-butyl-4-[(2,4,5-trichloro-1H-pyrrol-3-yl)methyl]phenol
CID 23046417
1-[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]-2-phenylethane-1,2-dione
CID 175357707
4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]benzene-1,2-diol
CID 5239155
2,6-ditert-butyl-4-[(2,5-dimethyl-1H-pyrrol-3-yl)methyl]phenol
CID 23046350
2-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-4-methylbenzenesulfonamide
CID 175985841
4-[[3,5-bis[[3-tert-butyl-4-hydroxy-5-(2-methylpropyl)phenyl]methyl]-2,4,6-trimethylphenyl]methyl]-2-tert-butyl-6-(2-methylpropyl)phenol
CID 139646404
4-[[3,5-bis[(3-butan-2-yl-5-tert-butyl-4-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-2-butan-2-yl-6-tert-butylphenol
CID 139646427
1-(3,5-ditert-butyl-4-hydroxyphenyl)propan-2-one
CID 20708554

Frequently Asked Questions

What is the IUPAC name of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol?
The IUPAC name of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol (CID 87994100) is 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol.
What is the SMILES notation for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol?
The canonical SMILES for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol is CC(C)(C)c1cc(Cc2c(S(C)(=O)=O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c(S(C)(=O)=O)c(Cc3cc(C(C)(C)C)c(O)c(C(C)(C)C)c3)c2S(C)(=O)=O)cc(C(C)(C)C)c1O.
What is the InChIKey of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol?
The InChIKey is QKQVDSWRRPTENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78O9S3/c1-49(2,3)37-25-31(26-38(43(37)55)50(4,5)6)22-34-46(64(19,58)59)35(23-32-27-39(51(7,8)9)44(56)40(28-32)52(10,11)12)48(66(21,62)63)36(47(34)65(20,60)61)24-33-29-41(53(13,14)15)45(57)42(30-33)54(16,17)18/h25-30,55-57H,22-24H2,1-21H3.
What are the key properties of 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol?
4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol has a molecular weight of 967.41 g/mol, XLogP of 11.57, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[3,5-bis[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,4,6-tris(methylsulfonyl)phenyl]methyl]-2,6-ditert-butylphenol is sourced from PubChem (CID 87994100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).