1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

C50H78O4 — CID 175744426

IUPAC1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)C(CO)(CO)C(O)(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C50H78O4/c1-30-22-33(43(4,5)6)25-36(46(13,14)15)39(30)42(53)49(28-51,29-52)50(54,40-31(2)23-34(44(7,8)9)26-37(40)47(16,17)18)41-32(3)24-35(45(10,11)12)27-38(41)48(19,20)21/h22-27,42,51-54H,28-29H2,1-21H3
InChIKeyYKNQMBDZISNUJO-UHFFFAOYSA-N
MW743.17 g/mol
LogP11.34
Rot. Bonds7

About 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 175744426) has the molecular formula C50H78O4 and a molecular weight of 743.17 g/mol. Its IUPAC name is 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Name1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID175744426
Molecular FormulaC50H78O4
Molecular Weight743.17 g/mol
Exact Mass742.59
IUPAC Name1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)C(CO)(CO)C(O)(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C
InChIInChI=1S/C50H78O4/c1-30-22-33(43(4,5)6)25-36(46(13,14)15)39(30)42(53)49(28-51,29-52)50(54,40-31(2)23-34(44(7,8)9)26-37(40)47(16,17)18)41-32(3)24-35(45(10,11)12)27-38(41)48(19,20)21/h22-27,42,51-54H,28-29H2,1-21H3
InChIKeyYKNQMBDZISNUJO-UHFFFAOYSA-N
XLogP11.34
TPSA80.92 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.17
LogP ≤ 511.34
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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Related Compounds

1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 161406236
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159433660
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161260746
1,1-bis(3,5-ditert-butyl-2-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175796079
1,2,3,5-tetratert-butylbenzene
CID 18679123
2-(4-tert-butyl-2,6-dimethylphenyl)butan-1-ol
CID 116964129
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 159607866
3-amino-2-(4-tert-butyl-2,6-dimethylphenyl)propan-1-ol
CID 82291424
2-butyl-2-ethyl-1-(2,4,6-tritert-butylphenyl)propane-1,3-diol;phosphoric acid
CID 66793935
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175739061
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
1,2-ditert-butyl-5-methyl-3,4-di(propan-2-yl)benzene;ethane
CID 172608977

Frequently Asked Questions

What is the IUPAC name of 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 175744426) is 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is Cc1cc(C(C)(C)C)cc(C(C)(C)C)c1C(O)C(CO)(CO)C(O)(c1c(C)cc(C(C)(C)C)cc1C(C)(C)C)c1c(C)cc(C(C)(C)C)cc1C(C)(C)C.
What is the InChIKey of 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is YKNQMBDZISNUJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C50H78O4/c1-30-22-33(43(4,5)6)25-36(46(13,14)15)39(30)42(53)49(28-51,29-52)50(54,40-31(2)23-34(44(7,8)9)26-37(40)47(16,17)18)41-32(3)24-35(45(10,11)12)27-38(41)48(19,20)21/h22-27,42,51-54H,28-29H2,1-21H3.
What are the key properties of 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 743.17 g/mol, XLogP of 11.34, 7 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,1,3-tris(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175744426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).