tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)

C36H45Br3I2O12S3 — CID 161447417

IUPACtris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)
SMILESCC(C)(CCc1ccc(Br)cc1)C(=O)O.CC(C)(CCc1ccc(Br)cc1)C(=O)O.CC(C)(CCc1ccc(Br)cc1)C(=O)O.II.O=S=O.O=S=O.O=S=O
InChIInChI=1S/3C12H15BrO2.I2.3O2S/c3*1-12(2,11(14)15)8-7-9-3-5-10(13)6-4-9;1-2;3*1-3-2/h3*3-6H,7-8H2,1-2H3,(H,14,15);;;;
InChIKeyWABOKVNCPWNZPL-UHFFFAOYSA-N
MW1259.46 g/mol
LogP10.24
Rot. Bonds12

About tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)

tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide) (PubChem CID 161447417) has the molecular formula C36H45Br3I2O12S3 and a molecular weight of 1259.46 g/mol. Its IUPAC name is tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide).

Molecular Properties

Compound Nametris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)
PubChem CID161447417
Molecular FormulaC36H45Br3I2O12S3
Molecular Weight1259.46 g/mol
Exact Mass1255.77
IUPAC Nametris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)
SMILESCC(C)(CCc1ccc(Br)cc1)C(=O)O.CC(C)(CCc1ccc(Br)cc1)C(=O)O.CC(C)(CCc1ccc(Br)cc1)C(=O)O.II.O=S=O.O=S=O.O=S=O
InChIInChI=1S/3C12H15BrO2.I2.3O2S/c3*1-12(2,11(14)15)8-7-9-3-5-10(13)6-4-9;1-2;3*1-3-2/h3*3-6H,7-8H2,1-2H3,(H,14,15);;;;
InChIKeyWABOKVNCPWNZPL-UHFFFAOYSA-N
XLogP10.24
TPSA214.32 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001259.46
LogP ≤ 510.24
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

2-amino-4-(4-bromophenyl)-2-methylbutanoic acid
CID 56687127
2,2-dimethyl-4-[4-[(2-methylpropan-2-yl)oxy]phenyl]butanoic acid
CID 98017575
2,2-dimethyl-4-(1-methylpyridin-1-ium-4-yl)butanoic acid
CID 153418584
4-(3,4-difluorophenyl)-2,2-dimethylbutanoic acid
CID 65298322
5-[4-(4,4-dimethyl-5-oxohexyl)phenyl]-2,2-dimethylpentanoic acid
CID 164595150
[4-(4-bromophenyl)-2-methylbutan-2-yl] carbamate
CID 151939532
4-(3-bromothiophen-2-yl)-2,2-dimethylbutanoic acid
CID 80535683
4-[2-(4-ethylphenyl)ethylamino]-2,2-dimethylbutanoic acid
CID 115221175
1-bromo-4-(3-fluoro-3-methylbutyl)benzene
CID 84704942
1-bromo-4-(3,3-difluorobutyl)benzene
CID 84706880
4-[(4-bromobenzoyl)amino]-2,2-dimethylbutanoic acid
CID 114285440
4-(3,4-dimethoxyphenyl)-2,2-dimethylbutanoic acid
CID 65298131

Frequently Asked Questions

What is the IUPAC name of tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)?
The IUPAC name of tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide) (CID 161447417) is tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide).
What is the SMILES notation for tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)?
The canonical SMILES for tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide) is CC(C)(CCc1ccc(Br)cc1)C(=O)O.CC(C)(CCc1ccc(Br)cc1)C(=O)O.CC(C)(CCc1ccc(Br)cc1)C(=O)O.II.O=S=O.O=S=O.O=S=O.
What is the InChIKey of tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)?
The InChIKey is WABOKVNCPWNZPL-UHFFFAOYSA-N. The full InChI is InChI=1S/3C12H15BrO2.I2.3O2S/c3*1-12(2,11(14)15)8-7-9-3-5-10(13)6-4-9;1-2;3*1-3-2/h3*3-6H,7-8H2,1-2H3,(H,14,15);;;;.
What are the key properties of tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide)?
tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide) has a molecular weight of 1259.46 g/mol, XLogP of 10.24, 12 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tris(4-(4-bromophenyl)-2,2-dimethylbutanoic acid);molecular iodine;tris(sulfur dioxide) is sourced from PubChem (CID 161447417), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).