tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+)

C64H64O12P4Ti — CID 140650949

IUPACtetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+)
SMILESCc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.[Ti+4]
InChIInChI=1S/4C16H17O3P.Ti/c4*1-11-9-10-15(13(3)12(11)2)20(18,19)16(17)14-7-5-4-6-8-14;/h4*4-10H,1-3H3,(H,18,19);/q;;;;+4/p-4
InChIKeyVUFWQOWLBZNXRP-UHFFFAOYSA-J
MW1196.97 g/mol
LogP10.86
Rot. Bonds12

About tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+)

tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+) (PubChem CID 140650949) has the molecular formula C64H64O12P4Ti and a molecular weight of 1196.97 g/mol. Its IUPAC name is tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+).

Molecular Properties

Compound Nametetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+)
PubChem CID140650949
Molecular FormulaC64H64O12P4Ti
Molecular Weight1196.97 g/mol
Exact Mass1196.28
IUPAC Nametetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+)
SMILESCc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.[Ti+4]
InChIInChI=1S/4C16H17O3P.Ti/c4*1-11-9-10-15(13(3)12(11)2)20(18,19)16(17)14-7-5-4-6-8-14;/h4*4-10H,1-3H3,(H,18,19);/q;;;;+4/p-4
InChIKeyVUFWQOWLBZNXRP-UHFFFAOYSA-J
XLogP10.86
TPSA228.80 Ų
H-Bond Donors
H-Bond Acceptors12
Rotatable Bonds12
Heavy Atoms81
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001196.97
LogP ≤ 510.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1012

Computed Properties (RDKit)

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

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Related Compounds

phenyl-[(2,3,5,6-tetramethylbenzoyl)-(2,3,4-trimethylphenyl)phosphoryl]methanone
CID 141015886
1-[phenyl-(2,3,4-trimethylphenyl)phosphoryl]ethanone
CID 141198193
phenyl-(2,3,6-trimethylphenyl)methanone
CID 14151231
magnesium [4-[oxido(phenyl)phosphoryl]carbonylbenzoyl]-phenylphosphinate
CID 178174318
[methoxy-(2-methylphenyl)phosphoryl]-phenylmethanone
CID 154332430
tripotassium;benzoic acid;phosphate
CID 174758799
diphenylmethanone;ethane
CID 158014879
sodium phenyl-(2,4,6-trimethylbenzoyl)phosphinate
CID 23690966
propanoic acid;1,2,3,4-tetramethylbenzene
CID 23621081
diphenylmethanone
CID 3102
[(5-benzyl-2,3,4-trimethylphenyl)-phenylphosphoryl]-phenylmethanone
CID 140551134
bis(1-(2,3-dimethylphenyl)-2-phenylethane-1,2-dione);tris(1,2-diphenylethane-1,2-dione)
CID 173395381

Frequently Asked Questions

What is the IUPAC name of tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+)?
The IUPAC name of tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+) (CID 140650949) is tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+).
What is the SMILES notation for tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+)?
The canonical SMILES for tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+) is Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.Cc1ccc(P(=O)([O-])C(=O)c2ccccc2)c(C)c1C.[Ti+4].
What is the InChIKey of tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+)?
The InChIKey is VUFWQOWLBZNXRP-UHFFFAOYSA-J. The full InChI is InChI=1S/4C16H17O3P.Ti/c4*1-11-9-10-15(13(3)12(11)2)20(18,19)16(17)14-7-5-4-6-8-14;/h4*4-10H,1-3H3,(H,18,19);/q;;;;+4/p-4.
What are the key properties of tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+)?
tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+) has a molecular weight of 1196.97 g/mol, XLogP of 10.86, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(benzoyl-(2,3,4-trimethylphenyl)phosphinate);titanium(4+) is sourced from PubChem (CID 140650949), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).