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

C53H90O13P2 — CID 159607866

IUPAC1,1-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
SMILESCC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/C33H52O4.C20H34O4.H4O5P2/c1-28(2,3)22-13-15-24(26(17-22)30(7,8)9)33(37,32(19-34,20-35)21-36)25-16-14-23(29(4,5)6)18-27(25)31(10,11)12;1-13-8-14(18(2,3)4)16(15(9-13)19(5,6)7)17(24)20(10-21,11-22)12-23;1-6(2)5-7(3)4/h13-18,34-37H,19-21H2,1-12H3;8-9,17,21-24H,10-12H2,1-7H3;1-4H
InChIKeyMMHRLYZKCKYKHF-UHFFFAOYSA-N
MW997.24 g/mol
LogP8.09
Rot. Bonds13

About 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

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 (PubChem CID 159607866) has the molecular formula C53H90O13P2 and a molecular weight of 997.24 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name1,1-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
PubChem CID159607866
Molecular FormulaC53H90O13P2
Molecular Weight997.24 g/mol
Exact Mass996.59
IUPAC Name1,1-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
SMILESCC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O
InChIInChI=1S/C33H52O4.C20H34O4.H4O5P2/c1-28(2,3)22-13-15-24(26(17-22)30(7,8)9)33(37,32(19-34,20-35)21-36)25-16-14-23(29(4,5)6)18-27(25)31(10,11)12;1-13-8-14(18(2,3)4)16(15(9-13)19(5,6)7)17(24)20(10-21,11-22)12-23;1-6(2)5-7(3)4/h13-18,34-37H,19-21H2,1-12H3;8-9,17,21-24H,10-12H2,1-7H3;1-4H
InChIKeyMMHRLYZKCKYKHF-UHFFFAOYSA-N
XLogP8.09
TPSA251.99 Ų
H-Bond Donors12
H-Bond Acceptors13
Rotatable Bonds13
Heavy Atoms68
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 500997.24
LogP ≤ 58.09
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

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
bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161318718
1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158991670
2,2-bis(hydroxymethyl)-3-octadecylhenicosane-1,3-diol;1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 159399027
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;2,2-bis(hydroxymethyl)-1,1-bis(2-nonylphenyl)propane-1,3-diol;bis(dihydroxyphosphanyl dihydrogen phosphite)
CID 160608742
1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
CID 162015584
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(2,4-ditert-butylphenyl)-2-(dihydroxyphosphanyloxymethyl)-3-hydroxy-2-(hydroxymethyl)propyl] [3-(2,6-ditert-butyl-4-methylphenoxy)-3-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propyl] hydrogen phosphite
CID 130332096
1,3-bis(2,4-ditert-butyl-6-methylphenyl)-1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 161406236
2,2-bis(hydroxymethyl)-1-[4-methyl-2,6-bis(2-methylbutan-2-yl)phenyl]propane-1,3-diol
CID 157091757
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 175739061

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(C)(C)c1ccc(C(O)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)CO)c(C(C)(C)C)c1.Cc1cc(C(C)(C)C)c(C(O)C(CO)(CO)CO)c(C(C)(C)C)c1.OP(O)OP(O)O.
What is the InChIKey of 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?
The InChIKey is MMHRLYZKCKYKHF-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H52O4.C20H34O4.H4O5P2/c1-28(2,3)22-13-15-24(26(17-22)30(7,8)9)33(37,32(19-34,20-35)21-36)25-16-14-23(29(4,5)6)18-27(25)31(10,11)12;1-13-8-14(18(2,3)4)16(15(9-13)19(5,6)7)17(24)20(10-21,11-22)12-23;1-6(2)5-7(3)4/h13-18,34-37H,19-21H2,1-12H3;8-9,17,21-24H,10-12H2,1-7H3;1-4H.
What are the key properties of 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?
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 has a molecular weight of 997.24 g/mol, XLogP of 8.09, 13 rotatable bonds, 12 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159607866), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).