tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate

C51H48Br9O4P — CID 139650290

IUPACtris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate
SMILESCC(C)(C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)C(Br)(c1ccccc1)c1ccccc1)OC(Br)(Br)C(C)(C)C(Br)(c1ccccc1)c1ccccc1)C(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H48Br9O4P/c1-43(2,46(52,37-25-13-7-14-26-37)38-27-15-8-16-28-38)49(55,56)62-65(61,63-50(57,58)44(3,4)47(53,39-29-17-9-18-30-39)40-31-19-10-20-32-40)64-51(59,60)45(5,6)48(54,41-33-21-11-22-34-41)42-35-23-12-24-36-42/h7-36H,1-6H3
InChIKeyPIGQVZLYCKFERP-UHFFFAOYSA-N
MW1475.05 g/mol
LogP19.57
Rot. Bonds18

About tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate

tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate (PubChem CID 139650290) has the molecular formula C51H48Br9O4P and a molecular weight of 1475.05 g/mol. Its IUPAC name is tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate.

Molecular Properties

Compound Nametris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate
PubChem CID139650290
Molecular FormulaC51H48Br9O4P
Molecular Weight1475.05 g/mol
Exact Mass1465.59
IUPAC Nametris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate
SMILESCC(C)(C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)C(Br)(c1ccccc1)c1ccccc1)OC(Br)(Br)C(C)(C)C(Br)(c1ccccc1)c1ccccc1)C(Br)(c1ccccc1)c1ccccc1
InChIInChI=1S/C51H48Br9O4P/c1-43(2,46(52,37-25-13-7-14-26-37)38-27-15-8-16-28-38)49(55,56)62-65(61,63-50(57,58)44(3,4)47(53,39-29-17-9-18-30-39)40-31-19-10-20-32-40)64-51(59,60)45(5,6)48(54,41-33-21-11-22-34-41)42-35-23-12-24-36-42/h7-36H,1-6H3
InChIKeyPIGQVZLYCKFERP-UHFFFAOYSA-N
XLogP19.57
TPSA44.76 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds18
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001475.05
LogP ≤ 519.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

tris(1-diphenylsilyl-2-methylpropan-2-yl) phosphate
CID 173063227
tris(1,2-diphenylpropan-2-yl) phosphate
CID 139725545
(1-bromo-1-phenylethyl)benzene
CID 19019197
tris[1,1-bis(2-tert-butylphenyl)ethyl] phosphate
CID 87292388
tris(1,1-diphenyltridecyl) phosphate
CID 87921329
diphenyl(2-phenylpropan-2-ylperoxy)silane
CID 173375091
(2R)-2-amino-2-phenylpropanoyl chloride
CID 141365713
2-phenylpropan-2-ylbenzene
CID 13065
CID 171375456
CID 171375456
(1,2-dibromo-1-phenylpropyl)-methoxyphosphinic acid
CID 12585586
[dimethylphosphoryl(difluoro)methyl]benzene;propane
CID 90959775
(1-acetyloxy-1-phenylethyl) acetate
CID 11586599

Frequently Asked Questions

What is the IUPAC name of tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate?
The IUPAC name of tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate (CID 139650290) is tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate.
What is the SMILES notation for tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate?
The canonical SMILES for tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate is CC(C)(C(Br)(Br)OP(=O)(OC(Br)(Br)C(C)(C)C(Br)(c1ccccc1)c1ccccc1)OC(Br)(Br)C(C)(C)C(Br)(c1ccccc1)c1ccccc1)C(Br)(c1ccccc1)c1ccccc1.
What is the InChIKey of tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate?
The InChIKey is PIGQVZLYCKFERP-UHFFFAOYSA-N. The full InChI is InChI=1S/C51H48Br9O4P/c1-43(2,46(52,37-25-13-7-14-26-37)38-27-15-8-16-28-38)49(55,56)62-65(61,63-50(57,58)44(3,4)47(53,39-29-17-9-18-30-39)40-31-19-10-20-32-40)64-51(59,60)45(5,6)48(54,41-33-21-11-22-34-41)42-35-23-12-24-36-42/h7-36H,1-6H3.
What are the key properties of tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate?
tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate has a molecular weight of 1475.05 g/mol, XLogP of 19.57, 18 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tris(1,1,3-tribromo-2,2-dimethyl-3,3-diphenylpropyl) phosphate is sourced from PubChem (CID 139650290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).