[4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate

C39H34O7P2 — CID 59385619

IUPAC[4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate
SMILESCC(C)(c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H34O7P2/c1-39(2,31-23-27-36(28-24-31)43-47(40,38-21-13-6-14-22-38)42-33-15-7-3-8-16-33)32-25-29-37(30-26-32)46-48(41,44-34-17-9-4-10-18-34)45-35-19-11-5-12-20-35/h3-30H,1-2H3
InChIKeyAMYPTBPKUPYQRE-UHFFFAOYSA-N
MW676.64 g/mol
LogP10.63
Rot. Bonds13

About [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate

[4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate (PubChem CID 59385619) has the molecular formula C39H34O7P2 and a molecular weight of 676.64 g/mol. Its IUPAC name is [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate.

Molecular Properties

Compound Name[4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate
PubChem CID59385619
Molecular FormulaC39H34O7P2
Molecular Weight676.64 g/mol
Exact Mass676.18
IUPAC Name[4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate
SMILESCC(C)(c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)c2ccccc2)cc1
InChIInChI=1S/C39H34O7P2/c1-39(2,31-23-27-36(28-24-31)43-47(40,38-21-13-6-14-22-38)42-33-15-7-3-8-16-33)32-25-29-37(30-26-32)46-48(41,44-34-17-9-4-10-18-34)45-35-19-11-5-12-20-35/h3-30H,1-2H3
InChIKeyAMYPTBPKUPYQRE-UHFFFAOYSA-N
XLogP10.63
TPSA80.29 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500676.64
LogP ≤ 510.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
[4-[2-(4-dimethoxyphosphoryloxyphenyl)propan-2-yl]phenyl] dimethyl phosphate
CID 123731391
[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane
CID 91386921
triphenyl phosphate;hydrate
CID 66881958
tris(4-phenoxyphenyl) phosphate
CID 70576220
2-methylpropane;triphenyl phosphate
CID 91193965
[ethoxy(phenyl)phosphoryl]oxybenzene
CID 12735424
tris[4-(1,2-diphenylpropan-2-yl)phenyl] phosphate
CID 139911356
[4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate
CID 89473192
phenyl-[4-[phenyl-(4-phenyldiazenylphenoxy)phosphoryl]oxyphenyl]diazene
CID 155046277
bis(4-tert-butylphenyl) naphthalen-2-yl phosphate
CID 139980260
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667

Frequently Asked Questions

What is the IUPAC name of [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate?
The IUPAC name of [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate (CID 59385619) is [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate.
What is the SMILES notation for [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate?
The canonical SMILES for [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate is CC(C)(c1ccc(OP(=O)(Oc2ccccc2)Oc2ccccc2)cc1)c1ccc(OP(=O)(Oc2ccccc2)c2ccccc2)cc1.
What is the InChIKey of [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate?
The InChIKey is AMYPTBPKUPYQRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H34O7P2/c1-39(2,31-23-27-36(28-24-31)43-47(40,38-21-13-6-14-22-38)42-33-15-7-3-8-16-33)32-25-29-37(30-26-32)46-48(41,44-34-17-9-4-10-18-34)45-35-19-11-5-12-20-35/h3-30H,1-2H3.
What are the key properties of [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate?
[4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate has a molecular weight of 676.64 g/mol, XLogP of 10.63, 13 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[2-[4-[phenoxy(phenyl)phosphoryl]oxyphenyl]propan-2-yl]phenyl] diphenyl phosphate is sourced from PubChem (CID 59385619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).