titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride

C37H47Cl3SiTi — CID 173383958

IUPACtitanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCCCCc1ccc([Si](C2=C(CC)[C-]=CC2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C37H47Si.3ClH.Ti/c1-5-9-13-30-18-24-34(25-19-30)38(37-17-12-16-33(37)8-4,35-26-20-31(21-27-35)14-10-6-2)36-28-22-32(23-29-36)15-11-7-3;;;;/h12,18-29H,5-11,13-15,17H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyRCFBFCZYBJAHGF-UHFFFAOYSA-K
MW674.09 g/mol
LogP-0.80
Rot. Bonds14

About titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride

titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 173383958) has the molecular formula C37H47Cl3SiTi and a molecular weight of 674.09 g/mol. Its IUPAC name is titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride
PubChem CID173383958
Molecular FormulaC37H47Cl3SiTi
Molecular Weight674.09 g/mol
Exact Mass672.20
IUPAC Nametitanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCCCCc1ccc([Si](C2=C(CC)[C-]=CC2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C37H47Si.3ClH.Ti/c1-5-9-13-30-18-24-34(25-19-30)38(37-17-12-16-33(37)8-4,35-26-20-31(21-27-35)14-10-6-2)36-28-22-32(23-29-36)15-11-7-3;;;;/h12,18-29H,5-11,13-15,17H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyRCFBFCZYBJAHGF-UHFFFAOYSA-K
XLogP-0.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds14
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500674.09
LogP ≤ 5-0.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

(2-butylcyclopenta-1,3-dien-1-yl)-tris(4-butylphenyl)silane
CID 123313636
bis(4-butylphenyl)-phenyl-(2-phenylcyclopenta-1,3-dien-1-yl)silane
CID 123322742
(4-butylphenyl)-(2,4-dimethylcyclopenta-1,3-dien-1-yl)-diphenylsilane
CID 123280881
tris(4-butylphenyl)-(3-propylcyclopenta-1,3-dien-1-yl)silane
CID 140588491
bis(4-butylphenyl)-chloro-methylsilane
CID 59164914
tris(4-butylphenyl)-(3-propan-2-ylcyclopenta-1,3-dien-1-yl)silane
CID 140588633
(4-butylphenyl)-[(4-butylphenyl)methyl]-dimethylsilane
CID 139774073
titanium(4+);tris(4-butylphenyl)-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
CID 173383810
2-(4-butylphenyl)azetidine
CID 55273387
1-butyl-4-(4-chlorophenyl)benzene
CID 71329795
1,4-bis[(4-butylphenyl)methyl]benzene
CID 58021495
1-butyl-4-nonylbenzene
CID 59545302

Frequently Asked Questions

What is the IUPAC name of titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 173383958) is titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride is CCCCc1ccc([Si](C2=C(CC)[C-]=CC2)(c2ccc(CCCC)cc2)c2ccc(CCCC)cc2)cc1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The InChIKey is RCFBFCZYBJAHGF-UHFFFAOYSA-K. The full InChI is InChI=1S/C37H47Si.3ClH.Ti/c1-5-9-13-30-18-24-34(25-19-30)38(37-17-12-16-33(37)8-4,35-26-20-31(21-27-35)14-10-6-2)36-28-22-32(23-29-36)15-11-7-3;;;;/h12,18-29H,5-11,13-15,17H2,1-4H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 674.09 g/mol, XLogP of -0.80, 14 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);tris(4-butylphenyl)-(2-ethylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173383958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).