[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane

C55H74O8P2 — CID 91386921

IUPAC[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane
SMILESCC.CC.CC.CC.Cc1cccc(C)c1OP(=O)(Oc1ccc(C(C)(C)c2ccc(OP(=O)(Oc3c(C)cccc3C)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C
InChIInChI=1S/C47H50O8P2.4C2H6/c1-31-15-11-16-32(2)43(31)52-56(48,53-44-33(3)17-12-18-34(44)4)50-41-27-23-39(24-28-41)47(9,10)40-25-29-42(30-26-40)51-57(49,54-45-35(5)19-13-20-36(45)6)55-46-37(7)21-14-22-38(46)8;4*1-2/h11-30H,1-10H3;4*1-2H3
InChIKeyVFWVZVQILUXEFT-UHFFFAOYSA-N
MW925.14 g/mol
LogP17.87
Rot. Bonds14

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

[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane (PubChem CID 91386921) has the molecular formula C55H74O8P2 and a molecular weight of 925.14 g/mol. Its IUPAC name is [4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane.

Molecular Properties

Compound Name[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane
PubChem CID91386921
Molecular FormulaC55H74O8P2
Molecular Weight925.14 g/mol
Exact Mass924.49
IUPAC Name[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane
SMILESCC.CC.CC.CC.Cc1cccc(C)c1OP(=O)(Oc1ccc(C(C)(C)c2ccc(OP(=O)(Oc3c(C)cccc3C)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C
InChIInChI=1S/C47H50O8P2.4C2H6/c1-31-15-11-16-32(2)43(31)52-56(48,53-44-33(3)17-12-18-34(44)4)50-41-27-23-39(24-28-41)47(9,10)40-25-29-42(30-26-40)51-57(49,54-45-35(5)19-13-20-36(45)6)55-46-37(7)21-14-22-38(46)8;4*1-2/h11-30H,1-10H3;4*1-2H3
InChIKeyVFWVZVQILUXEFT-UHFFFAOYSA-N
XLogP17.87
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds14
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500925.14
LogP ≤ 517.87
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-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
CID 15789016
[4-[2-[4-bis(2,6-dimethylphenoxy)phosphanyloxyphenyl]propan-2-yl]phenyl] (2,6-dimethylcyclohexa-1,5-dien-1-yl) (2,6-dimethylphenyl) phosphate
CID 130256936
[4-[2-(4-dimethoxyphosphoryloxyphenyl)propan-2-yl]phenyl] dimethyl phosphate
CID 123731391
[4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate
CID 59385619
[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
[4-[2-[4-[hydroxy-(4-methylphenoxy)phosphoryl]oxyphenyl]propan-2-yl]phenyl] (4-methylphenyl) hydrogen phosphate
CID 23106977
bis(2,6-dimethylphenyl) propan-2-yl phosphate
CID 160920059
bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate
CID 70559508
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
bis(2,6-dimethylphenyl) ethenyl phosphate
CID 11688544
bis(4-tert-butylphenyl) naphthalen-2-yl phosphate
CID 139980260

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane?
The IUPAC name of [4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane (CID 91386921) is [4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane.
What is the SMILES notation for [4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane?
The canonical SMILES for [4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane is CC.CC.CC.CC.Cc1cccc(C)c1OP(=O)(Oc1ccc(C(C)(C)c2ccc(OP(=O)(Oc3c(C)cccc3C)Oc3c(C)cccc3C)cc2)cc1)Oc1c(C)cccc1C.
What is the InChIKey of [4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane?
The InChIKey is VFWVZVQILUXEFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H50O8P2.4C2H6/c1-31-15-11-16-32(2)43(31)52-56(48,53-44-33(3)17-12-18-34(44)4)50-41-27-23-39(24-28-41)47(9,10)40-25-29-42(30-26-40)51-57(49,54-45-35(5)19-13-20-36(45)6)55-46-37(7)21-14-22-38(46)8;4*1-2/h11-30H,1-10H3;4*1-2H3.
What are the key properties of [4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane?
[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane has a molecular weight of 925.14 g/mol, XLogP of 17.87, 14 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane is sourced from PubChem (CID 91386921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).