bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate

C21H21O4P — CID 139025843

IUPACbis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate
SMILES[2H]c1c([2H])c([2H])c(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C21H21O4P/c1-17(2)18-13-15-21(16-14-18)25-26(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-17H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyJUHFQCKQQLMGAB-HZKWNVQXSA-N
MW378.43 g/mol
LogP6.45
Rot. Bonds7

About bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate

bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate (PubChem CID 139025843) has the molecular formula C21H21O4P and a molecular weight of 378.43 g/mol. Its IUPAC name is bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate.

Molecular Properties

Compound Namebis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate
PubChem CID139025843
Molecular FormulaC21H21O4P
Molecular Weight378.43 g/mol
Exact Mass378.18
IUPAC Namebis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate
SMILES[2H]c1c([2H])c([2H])c(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H]
InChIInChI=1S/C21H21O4P/c1-17(2)18-13-15-21(16-14-18)25-26(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-17H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D
InChIKeyJUHFQCKQQLMGAB-HZKWNVQXSA-N
XLogP6.45
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500378.43
LogP ≤ 56.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

magnesium;hydride;phosphono bis(4-propan-2-ylphenyl) phosphate
CID 173440052
sodium;hydride;(4-propan-2-ylphenyl) dihydrogen phosphate
CID 174297750
tris[4-(1-phenylethyl)phenyl] phosphate
CID 519343
bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate
CID 169434722
tris[[methyl-(4-propan-2-ylphenoxy)phosphoryl]oxy]alumane
CID 141386730
2-methylpropane;triphenyl phosphate
CID 91193965
(4-propan-2-ylphenyl) propyl hydrogen phosphate
CID 175182097
1,4-di(propan-2-yl)benzene;phosphoric acid
CID 174794178
alumane;tris(4-methylphenyl) phosphate
CID 174515145
CID 67928069
CID 67928069
bis(4-diphenoxyphosphoryloxyphenyl) phenyl phosphate
CID 58066863
2-[4-bis[4-(1-carboxypropyl)phenoxy]phosphoryloxyphenyl]butanoic acid
CID 141489530

Frequently Asked Questions

What is the IUPAC name of bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate?
The IUPAC name of bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate (CID 139025843) is bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate.
What is the SMILES notation for bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate?
The canonical SMILES for bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate is [2H]c1c([2H])c([2H])c(OP(=O)(Oc2ccc(C(C)C)cc2)Oc2c([2H])c([2H])c([2H])c([2H])c2[2H])c([2H])c1[2H].
What is the InChIKey of bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate?
The InChIKey is JUHFQCKQQLMGAB-HZKWNVQXSA-N. The full InChI is InChI=1S/C21H21O4P/c1-17(2)18-13-15-21(16-14-18)25-26(22,23-19-9-5-3-6-10-19)24-20-11-7-4-8-12-20/h3-17H,1-2H3/i3D,4D,5D,6D,7D,8D,9D,10D,11D,12D.
What are the key properties of bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate?
bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate has a molecular weight of 378.43 g/mol, XLogP of 6.45, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate is sourced from PubChem (CID 139025843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).