dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

C35H52O9P2 — CID 175739061

IUPACdihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1ccc(C(O)C(CO)(CO)C(O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.OP(O)OP(O)O
InChIInChI=1S/C35H48O4.H4O5P2/c1-31(2,3)25-12-10-24(11-13-25)30(38)34(22-36,23-37)35(39,28-18-14-26(15-19-28)32(4,5)6)29-20-16-27(17-21-29)33(7,8)9;1-6(2)5-7(3)4/h10-21,30,36-39H,22-23H2,1-9H3;1-4H
InChIKeyREFDVQKEYXRDCW-UHFFFAOYSA-N
MW678.74 g/mol
LogP5.95
Rot. Bonds9

About dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol

dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 175739061) has the molecular formula C35H52O9P2 and a molecular weight of 678.74 g/mol. Its IUPAC name is dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Namedihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID175739061
Molecular FormulaC35H52O9P2
Molecular Weight678.74 g/mol
Exact Mass678.31
IUPAC Namedihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCC(C)(C)c1ccc(C(O)C(CO)(CO)C(O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.OP(O)OP(O)O
InChIInChI=1S/C35H48O4.H4O5P2/c1-31(2,3)25-12-10-24(11-13-25)30(38)34(22-36,23-37)35(39,28-18-14-26(15-19-28)32(4,5)6)29-20-16-27(17-21-29)33(7,8)9;1-6(2)5-7(3)4/h10-21,30,36-39H,22-23H2,1-9H3;1-4H
InChIKeyREFDVQKEYXRDCW-UHFFFAOYSA-N
XLogP5.95
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms46
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500678.74
LogP ≤ 55.95
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

bis(1-(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol);dihydroxyphosphanyl dihydrogen phosphite
CID 158272519
[1-(4-tert-butylphenyl)-2-hydroxyethyl] dihydrogen phosphite
CID 22386311
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
1-(2,6-ditert-butyl-4-propan-2-ylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161318718
1,2-bis(4-tert-butylphenyl)ethane-1,2-diol
CID 21199328
1-(2,6-ditert-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)-1-phenylpropane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 158991670
(1R,3R)-1,3-bis(4-tert-butylphenyl)propane-1,3-diol
CID 177450380
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
(1R)-1-(4-tert-butylphenyl)ethanol
CID 6990572
1,1-bis(2,4-ditert-butyl-6-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;dihydroxyphosphanyl dihydrogen phosphite
CID 161260746
1-(4-tert-butylphenyl)propan-1-ol
CID 3279311
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
CID 158251127

Frequently Asked Questions

What is the IUPAC name of dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 175739061) is dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is CC(C)(C)c1ccc(C(O)C(CO)(CO)C(O)(c2ccc(C(C)(C)C)cc2)c2ccc(C(C)(C)C)cc2)cc1.OP(O)OP(O)O.
What is the InChIKey of dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is REFDVQKEYXRDCW-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H48O4.H4O5P2/c1-31(2,3)25-12-10-24(11-13-25)30(38)34(22-36,23-37)35(39,28-18-14-26(15-19-28)32(4,5)6)29-20-16-27(17-21-29)33(7,8)9;1-6(2)5-7(3)4/h10-21,30,36-39H,22-23H2,1-9H3;1-4H.
What are the key properties of dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 678.74 g/mol, XLogP of 5.95, 9 rotatable bonds, 8 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(4-tert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 175739061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).