bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate

C26H28Br3O4P — CID 70559508

IUPACbis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)Oc2c(Br)cc(Br)cc2Br)cc1
InChIInChI=1S/C26H28Br3O4P/c1-25(2,3)17-7-11-20(12-8-17)31-34(30,33-24-22(28)15-19(27)16-23(24)29)32-21-13-9-18(10-14-21)26(4,5)6/h7-16H,1-6H3
InChIKeyLTFIJQAQOOIQOU-UHFFFAOYSA-N
MW675.19 g/mol
LogP10.21
Rot. Bonds6

About bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate

bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate (PubChem CID 70559508) has the molecular formula C26H28Br3O4P and a molecular weight of 675.19 g/mol. Its IUPAC name is bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate.

Molecular Properties

Compound Namebis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate
PubChem CID70559508
Molecular FormulaC26H28Br3O4P
Molecular Weight675.19 g/mol
Exact Mass671.93
IUPAC Namebis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate
SMILESCC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)Oc2c(Br)cc(Br)cc2Br)cc1
InChIInChI=1S/C26H28Br3O4P/c1-25(2,3)17-7-11-20(12-8-17)31-34(30,33-24-22(28)15-19(27)16-23(24)29)32-21-13-9-18(10-14-21)26(4,5)6/h7-16H,1-6H3
InChIKeyLTFIJQAQOOIQOU-UHFFFAOYSA-N
XLogP10.21
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500675.19
LogP ≤ 510.21
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(4-tert-butylphenyl) naphthalen-2-yl phosphate
CID 139980260
(4-tert-butylphenyl) dichloro phosphate
CID 141025972
(4-tert-butylphenoxy)-methylphosphinate
CID 2313159
[4-tert-butyl-2,6-bis(sulfanyl)phenyl] diphenyl phosphate
CID 89473192
[4-[2-[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl]propan-2-yl]phenyl] bis(2,6-dimethylphenyl) phosphate;ethane
CID 91386921
1-tert-butyl-4-[chloro(methyl)phosphoryl]oxybenzene
CID 71670386
sodium;bis(4-tert-butylphenyl) hydrogen phosphate;hydride
CID 174748805
[4-[2-(4-dimethoxyphosphoryloxyphenyl)propan-2-yl]phenyl] dimethyl phosphate
CID 123731391
bis(2,4-ditert-butylphenyl) phenyl phosphate;(2,4-ditert-butylphenyl) diphenyl phosphate
CID 158310667
[4-bis(2,6-dimethylphenoxy)phosphoryloxyphenyl] bis(2,6-dimethylphenyl) phosphate
CID 15789016
1,3,5-tribromo-2-[1,2-dibromoethyl(methyl)phosphoryl]oxybenzene
CID 70617209
(4-bromophenyl) bis(3-methylphenyl) phosphate
CID 6426555

Frequently Asked Questions

What is the IUPAC name of bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate?
The IUPAC name of bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate (CID 70559508) is bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate.
What is the SMILES notation for bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate?
The canonical SMILES for bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate is CC(C)(C)c1ccc(OP(=O)(Oc2ccc(C(C)(C)C)cc2)Oc2c(Br)cc(Br)cc2Br)cc1.
What is the InChIKey of bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate?
The InChIKey is LTFIJQAQOOIQOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28Br3O4P/c1-25(2,3)17-7-11-20(12-8-17)31-34(30,33-24-22(28)15-19(27)16-23(24)29)32-21-13-9-18(10-14-21)26(4,5)6/h7-16H,1-6H3.
What are the key properties of bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate?
bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate has a molecular weight of 675.19 g/mol, XLogP of 10.21, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-tert-butylphenyl) (2,4,6-tribromophenyl) phosphate is sourced from PubChem (CID 70559508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).