acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol

C56H81NO3 — CID 139127127

IUPACacetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol
SMILESCC#N.Cc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C)c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C)c1Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C54H78O3.C2H3N/c1-31-40(25-34-22-37(49(4,5)6)28-43(46(34)55)52(13,14)15)32(2)42(27-36-24-39(51(10,11)12)30-45(48(36)57)54(19,20)21)33(3)41(31)26-35-23-38(50(7,8)9)29-44(47(35)56)53(16,17)18;1-2-3/h22-24,28-30,55-57H,25-27H2,1-21H3;1H3
InChIKeyBWVABMCOZLVFNO-UHFFFAOYSA-N
MW816.27 g/mol
LogP14.82
Rot. Bonds6

About acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol

acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol (PubChem CID 139127127) has the molecular formula C56H81NO3 and a molecular weight of 816.27 g/mol. Its IUPAC name is acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol.

Molecular Properties

Compound Nameacetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol
PubChem CID139127127
Molecular FormulaC56H81NO3
Molecular Weight816.27 g/mol
Exact Mass815.62
IUPAC Nameacetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol
SMILESCC#N.Cc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C)c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C)c1Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O
InChIInChI=1S/C54H78O3.C2H3N/c1-31-40(25-34-22-37(49(4,5)6)28-43(46(34)55)52(13,14)15)32(2)42(27-36-24-39(51(10,11)12)30-45(48(36)57)54(19,20)21)33(3)41(31)26-35-23-38(50(7,8)9)29-44(47(35)56)53(16,17)18;1-2-3/h22-24,28-30,55-57H,25-27H2,1-21H3;1H3
InChIKeyBWVABMCOZLVFNO-UHFFFAOYSA-N
XLogP14.82
TPSA84.48 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.27
LogP ≤ 514.82
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

2,6-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-methylphenol
CID 19352850
2-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4,6-dimethylphenol
CID 139625941
2,4-ditert-butyl-6-[(4-tert-butylphenyl)methyl]phenol
CID 11792333
trisodium;2,4-ditert-butyl-6-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]phenol;phosphate
CID 159744208
2-(aminomethyl)-4,6-ditert-butylphenol
CID 12652148
[3,5-bis[3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyloxymethyl]-2,4,6-trimethylphenyl]methyl 3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoate
CID 170246362
2,6-ditert-butyl-4-[[4-[(3,5-ditert-butyl-4-hydroxyphenyl)methyl]-2,3,5,6-tetramethylphenyl]methyl]phenol
CID 159788549
3-[3-tert-butyl-5-[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-4-hydroxyphenyl]propanoyl chloride
CID 156861647
2,4-ditert-butyl-6-[2-(3,5-ditert-butyl-2-hydroxyphenyl)ethyl]phenol;fluorophosphonous acid
CID 87776014
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
2-[[bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]amino]methyl]-4,6-ditert-butylphenol;propan-2-ol;zirconium
CID 5241995
2-tert-butyl-4-[2-[3-tert-butyl-4-hydroxy-5-(hydroxymethyl)phenyl]propan-2-yl]-6-(hydroxymethyl)phenol
CID 10811012

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol?
The IUPAC name of acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol (CID 139127127) is acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol.
What is the SMILES notation for acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol?
The canonical SMILES for acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol is CC#N.Cc1c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C)c(Cc2cc(C(C)(C)C)cc(C(C)(C)C)c2O)c(C)c1Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1O.
What is the InChIKey of acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol?
The InChIKey is BWVABMCOZLVFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H78O3.C2H3N/c1-31-40(25-34-22-37(49(4,5)6)28-43(46(34)55)52(13,14)15)32(2)42(27-36-24-39(51(10,11)12)30-45(48(36)57)54(19,20)21)33(3)41(31)26-35-23-38(50(7,8)9)29-44(47(35)56)53(16,17)18;1-2-3/h22-24,28-30,55-57H,25-27H2,1-21H3;1H3.
What are the key properties of acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol?
acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol has a molecular weight of 816.27 g/mol, XLogP of 14.82, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for acetonitrile;2-[[3,5-bis[(3,5-ditert-butyl-2-hydroxyphenyl)methyl]-2,4,6-trimethylphenyl]methyl]-4,6-ditert-butylphenol is sourced from PubChem (CID 139127127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).