[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

C68H108O11P2 — CID 130332096

About [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

[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 (PubChem CID 130332096) has the molecular formula C68H108O11P2 and a molecular weight of 1163.55 g/mol. Its IUPAC name is [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.

Molecular Properties

• Compound Name: [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
• PubChem CID: 130332096
• Molecular Formula: C68H108O11P2
• Molecular Weight: 1163.55 g/mol
• Exact Mass: 1162.74
• IUPAC Name: [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
• SMILES: Cc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(C)cc2C(C)(C)C)C(CO)(CO)COP(O)OC(c2ccc(C(C)(C)C)cc2C(C)(C)C)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)COP(O)O)c(C(C)(C)C)c1
• InChI: InChI=1S/C68H108O11P2/c1-43-31-51(62(15,16)17)55(52(32-43)63(18,19)20)57(78-56-53(64(21,22)23)33-44(2)34-54(56)65(24,25)26)66(37-69,38-70)41-77-81(75)79-68(67(39-71,40-72)42-76-80(73)74,47-29-27-45(58(3,4)5)35-49(47)60(9,10)11)48-30-28-46(59(6,7)8)36-50(48)61(12,13)14/h27-36,57,69-75H,37-42H2,1-26H3
• InChIKey: QBFLXYJCZKFWLF-UHFFFAOYSA-N
• XLogP: 15.17
• TPSA: 178.53 Ų
• H-Bond Donors: 7
• H-Bond Acceptors: 11
• Rotatable Bonds: 19
• Heavy Atoms: 81
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1163.55
LogP ≤ 5	15.17
H-Bond Donors ≤ 5	7
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [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?

The IUPAC name of [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) is [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.

What is the SMILES notation for [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?

The canonical SMILES for [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 is Cc1cc(C(C)(C)C)c(OC(c2c(C(C)(C)C)cc(C)cc2C(C)(C)C)C(CO)(CO)COP(O)OC(c2ccc(C(C)(C)C)cc2C(C)(C)C)(c2ccc(C(C)(C)C)cc2C(C)(C)C)C(CO)(CO)COP(O)O)c(C(C)(C)C)c1.

What is the InChIKey of [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?

The InChIKey is QBFLXYJCZKFWLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H108O11P2/c1-43-31-51(62(15,16)17)55(52(32-43)63(18,19)20)57(78-56-53(64(21,22)23)33-44(2)34-54(56)65(24,25)26)66(37-69,38-70)41-77-81(75)79-68(67(39-71,40-72)42-76-80(73)74,47-29-27-45(58(3,4)5)35-49(47)60(9,10)11)48-30-28-46(59(6,7)8)36-50(48)61(12,13)14/h27-36,57,69-75H,37-42H2,1-26H3.

What are the key properties of [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?

[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 has a molecular weight of 1163.55 g/mol, XLogP of 15.17, 19 rotatable bonds, 7 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for [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 is sourced from PubChem (CID 130332096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).