[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate

C38H40O8P2 — CID 15789016

IUPAC[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
SMILESCc1cccc(C)c1OP(=O)(Oc1ccc(OP(=O)(Oc2c(C)cccc2C)Oc2c(C)cccc2C)cc1)Oc1c(C)cccc1C
InChIInChI=1S/C38H40O8P2/c1-25-13-9-14-26(2)35(25)43-47(39,44-36-27(3)15-10-16-28(36)4)41-33-21-23-34(24-22-33)42-48(40,45-37-29(5)17-11-18-30(37)6)46-38-31(7)19-12-20-32(38)8/h9-24H,1-8H3
InChIKeyBDKLOPPYTKDXOZ-UHFFFAOYSA-N
MW686.68 g/mol
LogP11.44
Rot. Bonds12

About [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate

[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate (PubChem CID 15789016) has the molecular formula C38H40O8P2 and a molecular weight of 686.68 g/mol. Its IUPAC name is [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate.

Molecular Properties

Compound Name[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
PubChem CID15789016
Molecular FormulaC38H40O8P2
Molecular Weight686.68 g/mol
Exact Mass686.22
IUPAC Name[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
SMILESCc1cccc(C)c1OP(=O)(Oc1ccc(OP(=O)(Oc2c(C)cccc2C)Oc2c(C)cccc2C)cc1)Oc1c(C)cccc1C
InChIInChI=1S/C38H40O8P2/c1-25-13-9-14-26(2)35(25)43-47(39,44-36-27(3)15-10-16-28(36)4)41-33-21-23-34(24-22-33)42-48(40,45-37-29(5)17-11-18-30(37)6)46-38-31(7)19-12-20-32(38)8/h9-24H,1-8H3
InChIKeyBDKLOPPYTKDXOZ-UHFFFAOYSA-N
XLogP11.44
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.68
LogP ≤ 511.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane
CID 91386921
[4-[4-[[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenoxy]-(2,6-dimethylphenoxy)phosphoryl]oxyphenyl]phenyl] 2,4-dimethylpenta-1,3-dien-3-yl (2,6-dimethylphenyl) phosphate
CID 58488775
(4-aminophenyl) (2,6-dimethylphenyl) (4-methylphenyl) phosphate;bis(3-aminophenyl) (2,6-dimethylphenyl) phosphate;bis(3-aminophenyl) phenyl phosphate;bis(4-aminophenyl) phenyl phosphate
CID 157395904
bis(2,6-dimethylphenyl) propan-2-yl phosphate
CID 160920059
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
bis(2,6-dimethylphenyl) ethenyl phosphate
CID 11688544
bis(2,3-dimethylphenyl) (4-methylphenyl) phosphate
CID 66990758
bis(2,6-dimethylphenoxy)phosphoryloxymethyl dimethyl phosphate
CID 54541684
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
bis(2-methylphenyl) phenyl phosphate
CID 14618640

Frequently Asked Questions

What is the IUPAC name of [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate?
The IUPAC name of [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate (CID 15789016) is [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate.
What is the SMILES notation for [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate?
The canonical SMILES for [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate is Cc1cccc(C)c1OP(=O)(Oc1ccc(OP(=O)(Oc2c(C)cccc2C)Oc2c(C)cccc2C)cc1)Oc1c(C)cccc1C.
What is the InChIKey of [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate?
The InChIKey is BDKLOPPYTKDXOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H40O8P2/c1-25-13-9-14-26(2)35(25)43-47(39,44-36-27(3)15-10-16-28(36)4)41-33-21-23-34(24-22-33)42-48(40,45-37-29(5)17-11-18-30(37)6)46-38-31(7)19-12-20-32(38)8/h9-24H,1-8H3.
What are the key properties of [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate?
[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate has a molecular weight of 686.68 g/mol, XLogP of 11.44, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate is sourced from PubChem (CID 15789016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).