[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate

C40H36O8P2 — CID 91534838

IUPAC[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccccc2-c2ccccc2OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C40H36O8P2/c1-29-13-21-33(22-14-29)43-49(41,44-34-23-15-30(2)16-24-34)47-39-11-7-5-9-37(39)38-10-6-8-12-40(38)48-50(42,45-35-25-17-31(3)18-26-35)46-36-27-19-32(4)20-28-36/h5-28H,1-4H3
InChIKeyPUZOSPPBFWMTDT-UHFFFAOYSA-N
MW706.67 g/mol
LogP11.88
Rot. Bonds13

About [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate

[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate (PubChem CID 91534838) has the molecular formula C40H36O8P2 and a molecular weight of 706.67 g/mol. Its IUPAC name is [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate.

Molecular Properties

Compound Name[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate
PubChem CID91534838
Molecular FormulaC40H36O8P2
Molecular Weight706.67 g/mol
Exact Mass706.19
IUPAC Name[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate
SMILESCc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccccc2-c2ccccc2OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1
InChIInChI=1S/C40H36O8P2/c1-29-13-21-33(22-14-29)43-49(41,44-34-23-15-30(2)16-24-34)47-39-11-7-5-9-37(39)38-10-6-8-12-40(38)48-50(42,45-35-25-17-31(3)18-26-35)46-36-27-19-32(4)20-28-36/h5-28H,1-4H3
InChIKeyPUZOSPPBFWMTDT-UHFFFAOYSA-N
XLogP11.88
TPSA89.52 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds13
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500706.67
LogP ≤ 511.88
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

anthracene-9,10-dione;tris(4-methylphenyl) phosphate
CID 175314566
phosphane;toluene;tris(4-methylphenyl) phosphate
CID 174780214
CID 67928069
CID 67928069
alumane;tris(4-methylphenyl) phosphate
CID 174515145
bis(2,3-dimethylphenyl) (4-methylphenyl) phosphate
CID 66990758
potassium;tris(4-methylphenyl) phosphate;hydroxide
CID 174496858
magnesium;hydride;tris(4-methylphenyl) phosphate;hydrate
CID 174887433
bromosilver;tris(4-methylphenyl) phosphate
CID 160750734
(2-methylphenyl) diphenyl phosphate;(3-methylphenyl) diphenyl phosphate;(4-methylphenyl) diphenyl phosphate
CID 24832071
propan-2-one;tris(4-methylphenyl) phosphate
CID 174813500
bis(2-methylphenyl) phenyl phosphate
CID 14618640
(3-methylphenyl) (4-methylphenyl) naphthalen-1-yl phosphate
CID 139980288

Frequently Asked Questions

What is the IUPAC name of [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate?
The IUPAC name of [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate (CID 91534838) is [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate.
What is the SMILES notation for [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate?
The canonical SMILES for [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate is Cc1ccc(OP(=O)(Oc2ccc(C)cc2)Oc2ccccc2-c2ccccc2OP(=O)(Oc2ccc(C)cc2)Oc2ccc(C)cc2)cc1.
What is the InChIKey of [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate?
The InChIKey is PUZOSPPBFWMTDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H36O8P2/c1-29-13-21-33(22-14-29)43-49(41,44-34-23-15-30(2)16-24-34)47-39-11-7-5-9-37(39)38-10-6-8-12-40(38)48-50(42,45-35-25-17-31(3)18-26-35)46-36-27-19-32(4)20-28-36/h5-28H,1-4H3.
What are the key properties of [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate?
[2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate has a molecular weight of 706.67 g/mol, XLogP of 11.88, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[2-bis(4-methylphenoxy)phosphoryloxyphenyl]phenyl] bis(4-methylphenyl) phosphate is sourced from PubChem (CID 91534838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).