titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride

C62H49Cl3SiTi — CID 173473889

IUPACtitanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride
SMILESCCCC1=CC[C-]=C1[Si](c1cc(-c2ccccc2)cc(-c2ccccc2)c1)(c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C62H49Si.3ClH.Ti/c1-2-22-52-35-21-36-62(52)63(59-40-53(46-23-9-3-10-24-46)37-54(41-59)47-25-11-4-12-26-47,60-42-55(48-27-13-5-14-28-48)38-56(43-60)49-29-15-6-16-30-49)61-44-57(50-31-17-7-18-32-50)39-58(45-61)51-33-19-8-20-34-51;;;;/h3-20,23-35,37-45H,2,21-22H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeySNKNKQAACNMEQL-UHFFFAOYSA-K
MW976.39 g/mol
LogP5.57
Rot. Bonds12

About titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride

titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride (PubChem CID 173473889) has the molecular formula C62H49Cl3SiTi and a molecular weight of 976.39 g/mol. Its IUPAC name is titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride
PubChem CID173473889
Molecular FormulaC62H49Cl3SiTi
Molecular Weight976.39 g/mol
Exact Mass974.21
IUPAC Nametitanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride
SMILESCCCC1=CC[C-]=C1[Si](c1cc(-c2ccccc2)cc(-c2ccccc2)c1)(c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C62H49Si.3ClH.Ti/c1-2-22-52-35-21-36-62(52)63(59-40-53(46-23-9-3-10-24-46)37-54(41-59)47-25-11-4-12-26-47,60-42-55(48-27-13-5-14-28-48)38-56(43-60)49-29-15-6-16-30-49)61-44-57(50-31-17-7-18-32-50)39-58(45-61)51-33-19-8-20-34-51;;;;/h3-20,23-35,37-45H,2,21-22H2,1H3;3*1H;/q-1;;;;+4/p-3
InChIKeySNKNKQAACNMEQL-UHFFFAOYSA-K
XLogP5.57
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds12
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500976.39
LogP ≤ 55.57
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

(5-ethylcyclopenta-1,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium;trihydrochloride
CID 173474728
ethyl-methyl-phenyl-(5-phenylcyclopenta-1,4-dien-1-yl)silane;titanium(4+);trichloride
CID 173383302
titanium(4+);tris(3,5-dibenzylphenyl)-(5-propan-2-ylcyclopenta-1,4-dien-1-yl)silane;trichloride
CID 173473159
1-phenyl-3-propylbenzene
CID 4110465
hafnium;bis(2-methyl-3-propylcyclopenta-1,3-diene)
CID 173082217
4-phenyl-2-(3-propylphenyl)pyridine
CID 144632078
1-(3-phenylphenyl)-3,5-bis[3-(3-phenylphenyl)phenyl]benzene
CID 177124488
ethane;1,3,5-triphenylbenzene
CID 142123051
1,3,5-triphenylbenzene
CID 158331433
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
4-phenyl-2,6-dipropylphenol
CID 66879307
1-(4-butylphenyl)-3-(3,5-diphenylphenyl)-5-phenylbenzene
CID 142551744

Frequently Asked Questions

What is the IUPAC name of titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride (CID 173473889) is titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride is CCCC1=CC[C-]=C1[Si](c1cc(-c2ccccc2)cc(-c2ccccc2)c1)(c1cc(-c2ccccc2)cc(-c2ccccc2)c1)c1cc(-c2ccccc2)cc(-c2ccccc2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride?
The InChIKey is SNKNKQAACNMEQL-UHFFFAOYSA-K. The full InChI is InChI=1S/C62H49Si.3ClH.Ti/c1-2-22-52-35-21-36-62(52)63(59-40-53(46-23-9-3-10-24-46)37-54(41-59)47-25-11-4-12-26-47,60-42-55(48-27-13-5-14-28-48)38-56(43-60)49-29-15-6-16-30-49)61-44-57(50-31-17-7-18-32-50)39-58(45-61)51-33-19-8-20-34-51;;;;/h3-20,23-35,37-45H,2,21-22H2,1H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride?
titanium(4+);tris(3,5-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride has a molecular weight of 976.39 g/mol, XLogP of 5.57, 12 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-diphenylphenyl)-(5-propylcyclopenta-1,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173473889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).