bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium

C38H62O5P+ — CID 87112308

IUPACbis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium
SMILESCCC(CC)(O[P+](=O)OC(CC)(CC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H61O5P/c1-17-37(18-2,25-21-27(33(5,6)7)31(39)28(22-25)34(8,9)10)42-44(41)43-38(19-3,20-4)26-23-29(35(11,12)13)32(40)30(24-26)36(14,15)16/h21-24H,17-20H2,1-16H3,(H-,39,40)/p+1
InChIKeyYDWIKVMQYVNHCX-UHFFFAOYSA-O
MW629.88 g/mol
LogP11.71
Rot. Bonds10

About bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium

bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium (PubChem CID 87112308) has the molecular formula C38H62O5P+ and a molecular weight of 629.88 g/mol. Its IUPAC name is bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium.

Molecular Properties

Compound Namebis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium
PubChem CID87112308
Molecular FormulaC38H62O5P+
Molecular Weight629.88 g/mol
Exact Mass629.43
IUPAC Namebis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium
SMILESCCC(CC)(O[P+](=O)OC(CC)(CC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1
InChIInChI=1S/C38H61O5P/c1-17-37(18-2,25-21-27(33(5,6)7)31(39)28(22-25)34(8,9)10)42-44(41)43-38(19-3,20-4)26-23-29(35(11,12)13)32(40)30(24-26)36(14,15)16/h21-24H,17-20H2,1-16H3,(H-,39,40)/p+1
InChIKeyYDWIKVMQYVNHCX-UHFFFAOYSA-O
XLogP11.71
TPSA75.99 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.88
LogP ≤ 511.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium?
The IUPAC name of bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium (CID 87112308) is bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium.
What is the SMILES notation for bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium?
The canonical SMILES for bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium is CCC(CC)(O[P+](=O)OC(CC)(CC)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1)c1cc(C(C)(C)C)c(O)c(C(C)(C)C)c1.
What is the InChIKey of bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium?
The InChIKey is YDWIKVMQYVNHCX-UHFFFAOYSA-O. The full InChI is InChI=1S/C38H61O5P/c1-17-37(18-2,25-21-27(33(5,6)7)31(39)28(22-25)34(8,9)10)42-44(41)43-38(19-3,20-4)26-23-29(35(11,12)13)32(40)30(24-26)36(14,15)16/h21-24H,17-20H2,1-16H3,(H-,39,40)/p+1.
What are the key properties of bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium?
bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium has a molecular weight of 629.88 g/mol, XLogP of 11.71, 10 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(3,5-ditert-butyl-4-hydroxyphenyl)pentan-3-yloxy]-oxophosphanium is sourced from PubChem (CID 87112308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).