titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride

C68H64Cl3SiTi- — CID 173475032

IUPACtitanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride
SMILESCC(C)C1=[C-]CC=C1[Si](c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)(c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C68H61Si.3ClH.Ti/c1-51(2)67-34-21-35-68(67)69(64-45-58(36-52-22-9-3-10-23-52)42-59(46-64)37-53-24-11-4-12-25-53,65-47-60(38-54-26-13-5-14-27-54)43-61(48-65)39-55-28-15-6-16-29-55)66-49-62(40-56-30-17-7-18-31-56)44-63(50-66)41-57-32-19-8-20-33-57;;;;/h3-20,22-33,35,42-51H,21,36-41H2,1-2H3;3*1H;/q-1;;;;
InChIKeyKQQINRJUBONFHE-UHFFFAOYSA-N
MW1063.57 g/mol
LogP15.22
Rot. Bonds17

About titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride

titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride (PubChem CID 173475032) has the molecular formula C68H64Cl3SiTi- and a molecular weight of 1063.57 g/mol. Its IUPAC name is titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride.

Molecular Properties

Compound Nametitanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride
PubChem CID173475032
Molecular FormulaC68H64Cl3SiTi-
Molecular Weight1063.57 g/mol
Exact Mass1061.33
IUPAC Nametitanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride
SMILESCC(C)C1=[C-]CC=C1[Si](c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)(c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C68H61Si.3ClH.Ti/c1-51(2)67-34-21-35-68(67)69(64-45-58(36-52-22-9-3-10-23-52)42-59(46-64)37-53-24-11-4-12-25-53,65-47-60(38-54-26-13-5-14-27-54)43-61(48-65)39-55-28-15-6-16-29-55)66-49-62(40-56-30-17-7-18-31-56)44-63(50-66)41-57-32-19-8-20-33-57;;;;/h3-20,22-33,35,42-51H,21,36-41H2,1-2H3;3*1H;/q-1;;;;
InChIKeyKQQINRJUBONFHE-UHFFFAOYSA-N
XLogP15.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds17
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001063.57
LogP ≤ 515.22
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

titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride
CID 173473159
tris(3,5-dibenzylphenyl)-(5-methylcyclopenta-1,4-dien-1-yl)silane
CID 173475070
(5-benzylcyclopenta-1,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium;trihydrochloride
CID 173475028
titanium(4+);tris(3,5-dibenzylphenyl)-(3,5-dimethylcyclopenta-1,4-dien-1-yl)silane;trichloride
CID 173473043
tris(3,5-dibenzylphenyl)-(2-phenylcyclopenta-1,3-dien-1-yl)silane
CID 173474766
1,3,5-tris[[3-[(3-benzylphenyl)methyl]phenyl]methyl]benzene
CID 100946405
(3-benzylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
CID 173383336
phenyl(113C)methylbenzene
CID 11194569
(5-benzylcyclopenta-1,4-dien-1-yl)-methyl-diphenylsilane;titanium(4+);trichloride
CID 173384866
tris(3-benzyl-5-fluorophenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 88962567
1,4-dibenzylbenzene;ethane
CID 91406396
1-benzyl-4-[(4-benzylphenyl)methyl]benzene;1,4-dibenzylbenzene;ethane
CID 158067654

Frequently Asked Questions

What is the IUPAC name of titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride?
The IUPAC name of titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride (CID 173475032) is titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride.
What is the SMILES notation for titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride?
The canonical SMILES for titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride is CC(C)C1=[C-]CC=C1[Si](c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)(c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1)c1cc(Cc2ccccc2)cc(Cc2ccccc2)c1.Cl.Cl.Cl.[Ti].
What is the InChIKey of titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride?
The InChIKey is KQQINRJUBONFHE-UHFFFAOYSA-N. The full InChI is InChI=1S/C68H61Si.3ClH.Ti/c1-51(2)67-34-21-35-68(67)69(64-45-58(36-52-22-9-3-10-23-52)42-59(46-64)37-53-24-11-4-12-25-53,65-47-60(38-54-26-13-5-14-27-54)43-61(48-65)39-55-28-15-6-16-29-55)66-49-62(40-56-30-17-7-18-31-56)44-63(50-66)41-57-32-19-8-20-33-57;;;;/h3-20,22-33,35,42-51H,21,36-41H2,1-2H3;3*1H;/q-1;;;;.
What are the key properties of titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride?
titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride has a molecular weight of 1063.57 g/mol, XLogP of 15.22, 17 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for titanium;tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trihydrochloride is sourced from PubChem (CID 173475032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).