titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride

C61H95Cl3SiTi — CID 173384640

IUPACtitanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCCCCCCc1cc(CCCCCC)cc([Si](C2=C(C)[C-]=C(C)C2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C61H95Si.3ClH.Ti/c1-9-15-21-27-33-52-41-53(34-28-22-16-10-2)45-58(44-52)62(61-40-50(7)39-51(61)8,59-46-54(35-29-23-17-11-3)42-55(47-59)36-30-24-18-12-4)60-48-56(37-31-25-19-13-5)43-57(49-60)38-32-26-20-14-6;;;;/h41-49H,9-38,40H2,1-8H3;3*1H;/q-1;;;;+4/p-3
InChIKeyLIHMSRMBJXICQF-UHFFFAOYSA-K
MW1010.74 g/mol
LogP7.91
Rot. Bonds34

About titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride

titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 173384640) has the molecular formula C61H95Cl3SiTi and a molecular weight of 1010.74 g/mol. Its IUPAC name is titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride
PubChem CID173384640
Molecular FormulaC61H95Cl3SiTi
Molecular Weight1010.74 g/mol
Exact Mass1008.57
IUPAC Nametitanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCCCCCCc1cc(CCCCCC)cc([Si](C2=C(C)[C-]=C(C)C2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C61H95Si.3ClH.Ti/c1-9-15-21-27-33-52-41-53(34-28-22-16-10-2)45-58(44-52)62(61-40-50(7)39-51(61)8,59-46-54(35-29-23-17-11-3)42-55(47-59)36-30-24-18-12-4)60-48-56(37-31-25-19-13-5)43-57(49-60)38-32-26-20-14-6;;;;/h41-49H,9-38,40H2,1-8H3;3*1H;/q-1;;;;+4/p-3
InChIKeyLIHMSRMBJXICQF-UHFFFAOYSA-K
XLogP7.91
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds34
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001010.74
LogP ≤ 57.91
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

Analyze titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3,5-dioctylphenyl)-trimethylsilane
CID 156630407
1-butyl-3,5-di(tetradecyl)benzene
CID 91192270
(3,5-dihexylphenyl)-(2,5-dimethylcyclopenta-2,4-dien-1-yl)-dimethylsilane;titanium(4+);trichloride
CID 173384390
1-methyl-3,5-di(pentadecyl)benzene
CID 58289216
(2-benzylcyclopenta-1,3-dien-1-yl)-tris(3,5-dihexylphenyl)silane
CID 140589095
titanium(4+);tris(3,5-dihexylphenyl)-(2,3,5-trimethylcyclopenta-2,4-dien-1-yl)silane;trichloride
CID 161043758
1-ethyl-3,5-di(tetradecyl)benzene
CID 91801932
1,3-didecyl-5-(3,5-didecylphenyl)benzene
CID 150677432
(3,5-dihexylphenyl)methanamine
CID 174558763
1-ethyl-3-heptyl-5-propylbenzene
CID 141210303
2,5-dihexyl-1,3-dimethylbenzene
CID 123511900
(3,5-ditert-butylphenyl)-(3,5-diethylphenyl)-(3,5-dihexylphenyl)-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;titanium(4+);trichloride
CID 173474246

Frequently Asked Questions

What is the IUPAC name of titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 173384640) is titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride is CCCCCCc1cc(CCCCCC)cc([Si](C2=C(C)[C-]=C(C)C2)(c2cc(CCCCCC)cc(CCCCCC)c2)c2cc(CCCCCC)cc(CCCCCC)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The InChIKey is LIHMSRMBJXICQF-UHFFFAOYSA-K. The full InChI is InChI=1S/C61H95Si.3ClH.Ti/c1-9-15-21-27-33-52-41-53(34-28-22-16-10-2)45-58(44-52)62(61-40-50(7)39-51(61)8,59-46-54(35-29-23-17-11-3)42-55(47-59)36-30-24-18-12-4)60-48-56(37-31-25-19-13-5)43-57(49-60)38-32-26-20-14-6;;;;/h41-49H,9-38,40H2,1-8H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 1010.74 g/mol, XLogP of 7.91, 34 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);tris(3,5-dihexylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173384640), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).