(3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride

C61H50Cl3SiTi- — CID 173474760

IUPAC(3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride
SMILESCC1=[C-]C(C)C=C1[Si](c1cc(-c2ccccc2)cc(-c2ccccc2)c1)(c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C61H47Si.3ClH.Ti/c1-44-33-45(2)61(34-44)62(58-38-52(46-21-9-3-10-22-46)35-53(39-58)47-23-11-4-12-24-47,59-40-54(48-25-13-5-14-26-48)36-55(41-59)49-27-15-6-16-28-49)60-42-56(50-29-17-7-18-30-50)37-57(43-60)51-31-19-8-20-32-51;;;;/h3-32,34-44H,1-2H3;3*1H;/q-1;;;;
InChIKeyVQQQLUNLJLIZPQ-UHFFFAOYSA-N
MW965.38 g/mol
LogP15.29
Rot. Bonds10

About (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride

(3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride (PubChem CID 173474760) has the molecular formula C61H50Cl3SiTi- and a molecular weight of 965.38 g/mol. Its IUPAC name is (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride.

Molecular Properties

Compound Name(3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride
PubChem CID173474760
Molecular FormulaC61H50Cl3SiTi-
Molecular Weight965.38 g/mol
Exact Mass963.22
IUPAC Name(3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride
SMILESCC1=[C-]C(C)C=C1[Si](c1cc(-c2ccccc2)cc(-c2ccccc2)c1)(c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cl.Cl.Cl.[Ti]
InChIInChI=1S/C61H47Si.3ClH.Ti/c1-44-33-45(2)61(34-44)62(58-38-52(46-21-9-3-10-22-46)35-53(39-58)47-23-11-4-12-24-47,59-40-54(48-25-13-5-14-26-48)36-55(41-59)49-27-15-6-16-28-49)60-42-56(50-29-17-7-18-30-50)37-57(43-60)51-31-19-8-20-32-51;;;;/h3-32,34-44H,1-2H3;3*1H;/q-1;;;;
InChIKeyVQQQLUNLJLIZPQ-UHFFFAOYSA-N
XLogP15.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds10
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500965.38
LogP ≤ 515.29
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

(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(3+);dichloride
CID 87777027
(3,5-dimethylphenyl)-bis(3,5-diphenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 123824449
1,3,5-triphenylbenzene;trihydrochloride
CID 172862781
tris(3-fluoro-5-phenylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane
CID 88962483
tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 21261189
ethane;1,3,5-triphenylbenzene
CID 142123051
4,9,14,19,24-pentakis-phenylhexacyclo[20.3.1.12,6.17,11.112,16.117,21]triaconta-1(26),2(30),3,5,7(29),8,10,12(28),13,15,17,19,21(27),22,24-pentadecaene
CID 177480216
1,3,5-triphenylbenzene
CID 158331433
benzene;carbanide;bis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);silylidenezirconium;dihydrochloride
CID 173282708
1-(4-methylphenyl)-3,5-bis(4-phenylphenyl)benzene
CID 142935427
1-(3,5-diphenylphenyl)-3-methyl-5-phenylbenzene
CID 123422549
(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;9H-fluoren-9-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87464901

Frequently Asked Questions

What is the IUPAC name of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride?
The IUPAC name of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride (CID 173474760) is (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride.
What is the SMILES notation for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride?
The canonical SMILES for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride is CC1=[C-]C(C)C=C1[Si](c1cc(-c2ccccc2)cc(-c2ccccc2)c1)(c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.Cl.Cl.Cl.[Ti].
What is the InChIKey of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride?
The InChIKey is VQQQLUNLJLIZPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H47Si.3ClH.Ti/c1-44-33-45(2)61(34-44)62(58-38-52(46-21-9-3-10-22-46)35-53(39-58)47-23-11-4-12-24-47,59-40-54(48-25-13-5-14-26-48)36-55(41-59)49-27-15-6-16-28-49)60-42-56(50-29-17-7-18-30-50)37-57(43-60)51-31-19-8-20-32-51;;;;/h3-32,34-44H,1-2H3;3*1H;/q-1;;;;.
What are the key properties of (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride?
(3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride has a molecular weight of 965.38 g/mol, XLogP of 15.29, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3,5-dimethylcyclopenta-1,4-dien-1-yl)-tris(3,5-diphenylphenyl)silane;titanium;trihydrochloride is sourced from PubChem (CID 173474760), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).