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

C44H44O8P2 — CID 59749758

IUPAC[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate
SMILESCc1cccc(C)c1OP(=O)(Oc1ccc(-c2ccc(OP(=O)(Oc3c(C)cccc3C)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C
InChIInChI=1S/C44H44O8P2/c1-29-13-9-14-30(2)41(29)49-53(45,50-42-31(3)15-10-16-32(42)4)47-39-25-21-37(22-26-39)38-23-27-40(28-24-38)48-54(46,51-43-33(5)17-11-18-34(43)6)52-44-35(7)19-12-20-36(44)8/h9-28H,1-8H3
InChIKeyFFLNNRGRLMXJSR-UHFFFAOYSA-N
MW762.78 g/mol
LogP13.11
Rot. Bonds13

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

[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate (PubChem CID 59749758) has the molecular formula C44H44O8P2 and a molecular weight of 762.78 g/mol. Its IUPAC name is [4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate.

Molecular Properties

Compound Name[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate
PubChem CID59749758
Molecular FormulaC44H44O8P2
Molecular Weight762.78 g/mol
Exact Mass762.25
IUPAC Name[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate
SMILESCc1cccc(C)c1OP(=O)(Oc1ccc(-c2ccc(OP(=O)(Oc3c(C)cccc3C)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C
InChIInChI=1S/C44H44O8P2/c1-29-13-9-14-30(2)41(29)49-53(45,50-42-31(3)15-10-16-32(42)4)47-39-25-21-37(22-26-39)38-23-27-40(28-24-38)48-54(46,51-43-33(5)17-11-18-34(43)6)52-44-35(7)19-12-20-36(44)8/h9-28H,1-8H3
InChIKeyFFLNNRGRLMXJSR-UHFFFAOYSA-N
XLogP13.11
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500762.78
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate?
The IUPAC name of [4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate (CID 59749758) is [4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate.
What is the SMILES notation for [4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate?
The canonical SMILES for [4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate is Cc1cccc(C)c1OP(=O)(Oc1ccc(-c2ccc(OP(=O)(Oc3c(C)cccc3C)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C.
What is the InChIKey of [4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate?
The InChIKey is FFLNNRGRLMXJSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H44O8P2/c1-29-13-9-14-30(2)41(29)49-53(45,50-42-31(3)15-10-16-32(42)4)47-39-25-21-37(22-26-39)38-23-27-40(28-24-38)48-54(46,51-43-33(5)17-11-18-34(43)6)52-44-35(7)19-12-20-36(44)8/h9-28H,1-8H3.
What are the key properties of [4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate?
[4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate has a molecular weight of 762.78 g/mol, XLogP of 13.11, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]phenyl] bis(2,6-dimethylphenyl) phosphate is sourced from PubChem (CID 59749758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).