bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate

C26H31O4P — CID 169434722

IUPACbis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate
SMILES[2H]c1c([2H])c([2H])c(OP(=O)(Oc2ccccc2C(C)(C)C)Oc2ccccc2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C26H31O4P/c1-25(2,3)21-16-10-12-18-23(21)29-31(27,28-20-14-8-7-9-15-20)30-24-19-13-11-17-22(24)26(4,5)6/h7-19H,1-6H3/i7D,8D,9D,14D,15D
InChIKeyUQRSMZHDWDMLDH-CFPNEJFESA-N
MW443.53 g/mol
LogP7.93
Rot. Bonds6

About bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate

bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate (PubChem CID 169434722) has the molecular formula C26H31O4P and a molecular weight of 443.53 g/mol. Its IUPAC name is bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate.

Molecular Properties

Compound Namebis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate
PubChem CID169434722
Molecular FormulaC26H31O4P
Molecular Weight443.53 g/mol
Exact Mass443.23
IUPAC Namebis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate
SMILES[2H]c1c([2H])c([2H])c(OP(=O)(Oc2ccccc2C(C)(C)C)Oc2ccccc2C(C)(C)C)c([2H])c1[2H]
InChIInChI=1S/C26H31O4P/c1-25(2,3)21-16-10-12-18-23(21)29-31(27,28-20-14-8-7-9-15-20)30-24-19-13-11-17-22(24)26(4,5)6/h7-19H,1-6H3/i7D,8D,9D,14D,15D
InChIKeyUQRSMZHDWDMLDH-CFPNEJFESA-N
XLogP7.93
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500443.53
LogP ≤ 57.93
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

bis(2-tert-butylphenyl) (4-phenylphenyl) phosphate
CID 68741476
1-tert-butyl-2-[(2-tert-butylphenoxy)-chlorophosphoryl]oxybenzene
CID 15755466
1-tert-butyl-2-dichlorophosphoryloxybenzene
CID 22751830
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
(2-tert-butylphenyl) chloro hydrogen phosphate
CID 67980100
bis(2,3,4,5,6-pentadeuteriophenyl) (4-propan-2-ylphenyl) phosphate
CID 139025843
[4-(2-tert-butylphenyl)-2,3-diphenylphenyl] diphenyl phosphate
CID 175192889
1-(2-tert-butylphenyl)-2,3,4,5,6-pentadeuteriobenzene
CID 140946173
bis(2-methylphenyl) phenyl phosphate
CID 14618640
tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate
CID 87292388
CID 174515144
CID 174515144
[2,3-bis(4-tert-butylphenyl)phenyl] diphenyl phosphate
CID 175194897

Frequently Asked Questions

What is the IUPAC name of bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate?
The IUPAC name of bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate (CID 169434722) is bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate.
What is the SMILES notation for bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate?
The canonical SMILES for bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate is [2H]c1c([2H])c([2H])c(OP(=O)(Oc2ccccc2C(C)(C)C)Oc2ccccc2C(C)(C)C)c([2H])c1[2H].
What is the InChIKey of bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate?
The InChIKey is UQRSMZHDWDMLDH-CFPNEJFESA-N. The full InChI is InChI=1S/C26H31O4P/c1-25(2,3)21-16-10-12-18-23(21)29-31(27,28-20-14-8-7-9-15-20)30-24-19-13-11-17-22(24)26(4,5)6/h7-19H,1-6H3/i7D,8D,9D,14D,15D.
What are the key properties of bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate?
bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate has a molecular weight of 443.53 g/mol, XLogP of 7.93, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-tert-butylphenyl) (2,3,4,5,6-pentadeuteriophenyl) phosphate is sourced from PubChem (CID 169434722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).