titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

C75H75Cl3SiTi — CID 160720650

IUPACtitanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
SMILESCc1ccc(Cc2cc(Cc3ccc(C)cc3)cc([Si](c3cc(Cc4ccc(C)cc4)cc(Cc4ccc(C)cc4)c3)(c3cc(Cc4ccc(C)cc4)cc(Cc4ccc(C)cc4)c3)[c-]3c(C)c(C)c(C)c3C)c2)cc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C75H75Si.3ClH.Ti/c1-50-11-23-60(24-12-50)35-66-41-67(36-61-25-13-51(2)14-26-61)45-72(44-66)76(75-58(9)56(7)57(8)59(75)10,73-46-68(37-62-27-15-52(3)16-28-62)42-69(47-73)38-63-29-17-53(4)18-30-63)74-48-70(39-64-31-19-54(5)20-32-64)43-71(49-74)40-65-33-21-55(6)22-34-65;;;;/h11-34,41-49H,35-40H2,1-10H3;3*1H;/q-1;;;;+4/p-3
InChIKeyNDLFIOZCNSZKFB-UHFFFAOYSA-K
MW1158.74 g/mol
LogP6.42
Rot. Bonds16

About titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 160720650) has the molecular formula C75H75Cl3SiTi and a molecular weight of 1158.74 g/mol. Its IUPAC name is titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
PubChem CID160720650
Molecular FormulaC75H75Cl3SiTi
Molecular Weight1158.74 g/mol
Exact Mass1156.42
IUPAC Nametitanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
SMILESCc1ccc(Cc2cc(Cc3ccc(C)cc3)cc([Si](c3cc(Cc4ccc(C)cc4)cc(Cc4ccc(C)cc4)c3)(c3cc(Cc4ccc(C)cc4)cc(Cc4ccc(C)cc4)c3)[c-]3c(C)c(C)c(C)c3C)c2)cc1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C75H75Si.3ClH.Ti/c1-50-11-23-60(24-12-50)35-66-41-67(36-61-25-13-51(2)14-26-61)45-72(44-66)76(75-58(9)56(7)57(8)59(75)10,73-46-68(37-62-27-15-52(3)16-28-62)42-69(47-73)38-63-29-17-53(4)18-30-63)74-48-70(39-64-31-19-54(5)20-32-64)43-71(49-74)40-65-33-21-55(6)22-34-65;;;;/h11-34,41-49H,35-40H2,1-10H3;3*1H;/q-1;;;;+4/p-3
InChIKeyNDLFIOZCNSZKFB-UHFFFAOYSA-K
XLogP6.42
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds16
Heavy Atoms80
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001158.74
LogP ≤ 56.42
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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Frequently Asked Questions

What is the IUPAC name of titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 160720650) is titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is Cc1ccc(Cc2cc(Cc3ccc(C)cc3)cc([Si](c3cc(Cc4ccc(C)cc4)cc(Cc4ccc(C)cc4)c3)(c3cc(Cc4ccc(C)cc4)cc(Cc4ccc(C)cc4)c3)[c-]3c(C)c(C)c(C)c3C)c2)cc1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
The InChIKey is NDLFIOZCNSZKFB-UHFFFAOYSA-K. The full InChI is InChI=1S/C75H75Si.3ClH.Ti/c1-50-11-23-60(24-12-50)35-66-41-67(36-61-25-13-51(2)14-26-61)45-72(44-66)76(75-58(9)56(7)57(8)59(75)10,73-46-68(37-62-27-15-52(3)16-28-62)42-69(47-73)38-63-29-17-53(4)18-30-63)74-48-70(39-64-31-19-54(5)20-32-64)43-71(49-74)40-65-33-21-55(6)22-34-65;;;;/h11-34,41-49H,35-40H2,1-10H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?
titanium(4+);tris[3,5-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 1158.74 g/mol, XLogP of 6.42, 16 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-bis[(4-methylphenyl)methyl]phenyl]-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 160720650), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).