bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate

C36H44O7P2 — CID 20626083

IUPACbis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate
SMILESCc1cc(C)c(OP(=O)(Oc2c(C)cc(C)cc2C)OP(=O)(Oc2c(C)cc(C)cc2C)Oc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H44O7P2/c1-21-13-25(5)33(26(6)14-21)39-44(37,40-34-27(7)15-22(2)16-28(34)8)43-45(38,41-35-29(9)17-23(3)18-30(35)10)42-36-31(11)19-24(4)20-32(36)12/h13-20H,1-12H3
InChIKeyBDLVEDPBRQAFKC-UHFFFAOYSA-N
MW650.69 g/mol
LogP11.24
Rot. Bonds10

About bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate

bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate (PubChem CID 20626083) has the molecular formula C36H44O7P2 and a molecular weight of 650.69 g/mol. Its IUPAC name is bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate.

Molecular Properties

Compound Namebis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate
PubChem CID20626083
Molecular FormulaC36H44O7P2
Molecular Weight650.69 g/mol
Exact Mass650.26
IUPAC Namebis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate
SMILESCc1cc(C)c(OP(=O)(Oc2c(C)cc(C)cc2C)OP(=O)(Oc2c(C)cc(C)cc2C)Oc2c(C)cc(C)cc2C)c(C)c1
InChIInChI=1S/C36H44O7P2/c1-21-13-25(5)33(26(6)14-21)39-44(37,40-34-27(7)15-22(2)16-28(34)8)43-45(38,41-35-29(9)17-23(3)18-30(35)10)42-36-31(11)19-24(4)20-32(36)12/h13-20H,1-12H3
InChIKeyBDLVEDPBRQAFKC-UHFFFAOYSA-N
XLogP11.24
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.69
LogP ≤ 511.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate?
The IUPAC name of bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate (CID 20626083) is bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate.
What is the SMILES notation for bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate?
The canonical SMILES for bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate is Cc1cc(C)c(OP(=O)(Oc2c(C)cc(C)cc2C)OP(=O)(Oc2c(C)cc(C)cc2C)Oc2c(C)cc(C)cc2C)c(C)c1.
What is the InChIKey of bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate?
The InChIKey is BDLVEDPBRQAFKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H44O7P2/c1-21-13-25(5)33(26(6)14-21)39-44(37,40-34-27(7)15-22(2)16-28(34)8)43-45(38,41-35-29(9)17-23(3)18-30(35)10)42-36-31(11)19-24(4)20-32(36)12/h13-20H,1-12H3.
What are the key properties of bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate?
bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate has a molecular weight of 650.69 g/mol, XLogP of 11.24, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,4,6-trimethylphenoxy)phosphoryl bis(2,4,6-trimethylphenyl) phosphate is sourced from PubChem (CID 20626083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).