1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

C33H54O9P2+2 — CID 162015584

About 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium

1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (PubChem CID 162015584) has the molecular formula C33H54O9P2+2 and a molecular weight of 656.73 g/mol. Its IUPAC name is 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

Molecular Properties

• Compound Name: 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
• PubChem CID: 162015584
• Molecular Formula: C33H54O9P2+2
• Molecular Weight: 656.73 g/mol
• Exact Mass: 656.32
• IUPAC Name: 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium
• SMILES: 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.O=[P+](O)O[P+](=O)O
• InChI: InChI=1S/C33H52O4.O5P2/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;1-6(2)5-7(3)4/h13-18,34-37H,19-21H2,1-12H3;/p+2
• InChIKey: FAFKTWLVJLWSQT-UHFFFAOYSA-P
• XLogP: 6.38
• TPSA: 164.75 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	656.73
LogP ≤ 5	6.38
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	7

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)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

The IUPAC name of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium (CID 162015584) is 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium.

What is the SMILES notation for 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

The canonical SMILES for 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium 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.O=[P+](O)O[P+](=O)O.

What is the InChIKey of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

The InChIKey is FAFKTWLVJLWSQT-UHFFFAOYSA-P. The full InChI is InChI=1S/C33H52O4.O5P2/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;1-6(2)5-7(3)4/h13-18,34-37H,19-21H2,1-12H3;/p+2.

What are the key properties of 1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium?

1,1-bis(2,4-ditert-butylphenyl)-2,2-bis(hydroxymethyl)propane-1,3-diol;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium has a molecular weight of 656.73 g/mol, XLogP of 6.38, 8 rotatable bonds, 6 hydrogen bond donors, and 7 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;hydroxy-[hydroxy(oxo)phosphaniumyl]oxy-oxophosphanium is sourced from PubChem (CID 162015584), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).