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

C38H58O9P2 — CID 158251127

IUPACdihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCCCCc1cc(C)ccc1C(O)C(CO)(CO)C(O)(c1ccc(C)cc1CCCC)c1ccc(C)cc1CCCC.OP(O)OP(O)O
InChIInChI=1S/C38H54O4.H4O5P2/c1-7-10-13-30-22-27(4)16-19-33(30)36(41)37(25-39,26-40)38(42,34-20-17-28(5)23-31(34)14-11-8-2)35-21-18-29(6)24-32(35)15-12-9-3;1-6(2)5-7(3)4/h16-24,36,39-42H,7-15,25-26H2,1-6H3;1-4H
InChIKeyGGSMMERVEKVTDA-UHFFFAOYSA-N
MW720.82 g/mol
LogP7.01
Rot. Bonds18

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

dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (PubChem CID 158251127) has the molecular formula C38H58O9P2 and a molecular weight of 720.82 g/mol. Its IUPAC name is dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.

Molecular Properties

Compound Namedihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
PubChem CID158251127
Molecular FormulaC38H58O9P2
Molecular Weight720.82 g/mol
Exact Mass720.36
IUPAC Namedihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol
SMILESCCCCc1cc(C)ccc1C(O)C(CO)(CO)C(O)(c1ccc(C)cc1CCCC)c1ccc(C)cc1CCCC.OP(O)OP(O)O
InChIInChI=1S/C38H54O4.H4O5P2/c1-7-10-13-30-22-27(4)16-19-33(30)36(41)37(25-39,26-40)38(42,34-20-17-28(5)23-31(34)14-11-8-2)35-21-18-29(6)24-32(35)15-12-9-3;1-6(2)5-7(3)4/h16-24,36,39-42H,7-15,25-26H2,1-6H3;1-4H
InChIKeyGGSMMERVEKVTDA-UHFFFAOYSA-N
XLogP7.01
TPSA171.07 Ų
H-Bond Donors8
H-Bond Acceptors9
Rotatable Bonds18
Heavy Atoms49
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500720.82
LogP ≤ 57.01
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The IUPAC name of dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol (CID 158251127) is dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol.
What is the SMILES notation for dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The canonical SMILES for dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is CCCCc1cc(C)ccc1C(O)C(CO)(CO)C(O)(c1ccc(C)cc1CCCC)c1ccc(C)cc1CCCC.OP(O)OP(O)O.
What is the InChIKey of dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
The InChIKey is GGSMMERVEKVTDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H54O4.H4O5P2/c1-7-10-13-30-22-27(4)16-19-33(30)36(41)37(25-39,26-40)38(42,34-20-17-28(5)23-31(34)14-11-8-2)35-21-18-29(6)24-32(35)15-12-9-3;1-6(2)5-7(3)4/h16-24,36,39-42H,7-15,25-26H2,1-6H3;1-4H.
What are the key properties of dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol?
dihydroxyphosphanyl dihydrogen phosphite;1,1,3-tris(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol has a molecular weight of 720.82 g/mol, XLogP of 7.01, 18 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(2-butyl-4-methylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol is sourced from PubChem (CID 158251127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).