titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride

C39H51Cl3O6SiTi — CID 158802353

IUPACtitanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCOc1c(C)cc(C)c([Si](c2c(C)cc(C)c(OC)c2OC)(c2c(C)cc(C)c(OC)c2OC)c2c(C)c(C)c(C)[c-]2C)c1OC.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C39H51O6Si.3ClH.Ti/c1-20-17-23(4)36(33(43-14)30(20)40-11)46(39-28(9)26(7)27(8)29(39)10,37-24(5)18-21(2)31(41-12)34(37)44-15)38-25(6)19-22(3)32(42-13)35(38)45-16;;;;/h17-19H,1-16H3;3*1H;/q-1;;;;+4/p-3
InChIKeyPIHMWXYEALSIOH-UHFFFAOYSA-K
MW798.14 g/mol
LogP-3.07
Rot. Bonds10

About titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride

titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 158802353) has the molecular formula C39H51Cl3O6SiTi and a molecular weight of 798.14 g/mol. Its IUPAC name is titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

Compound Nametitanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
PubChem CID158802353
Molecular FormulaC39H51Cl3O6SiTi
Molecular Weight798.14 g/mol
Exact Mass796.20
IUPAC Nametitanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
SMILESCOc1c(C)cc(C)c([Si](c2c(C)cc(C)c(OC)c2OC)(c2c(C)cc(C)c(OC)c2OC)c2c(C)c(C)c(C)[c-]2C)c1OC.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C39H51O6Si.3ClH.Ti/c1-20-17-23(4)36(33(43-14)30(20)40-11)46(39-28(9)26(7)27(8)29(39)10,37-24(5)18-21(2)31(41-12)34(37)44-15)38-25(6)19-22(3)32(42-13)35(38)45-16;;;;/h17-19H,1-16H3;3*1H;/q-1;;;;+4/p-3
InChIKeyPIHMWXYEALSIOH-UHFFFAOYSA-K
XLogP-3.07
TPSA55.38 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms50
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500798.14
LogP ≤ 5-3.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The IUPAC name of titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 158802353) is titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride.
What is the SMILES notation for titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The canonical SMILES for titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride is COc1c(C)cc(C)c([Si](c2c(C)cc(C)c(OC)c2OC)(c2c(C)cc(C)c(OC)c2OC)c2c(C)c(C)c(C)[c-]2C)c1OC.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
The InChIKey is PIHMWXYEALSIOH-UHFFFAOYSA-K. The full InChI is InChI=1S/C39H51O6Si.3ClH.Ti/c1-20-17-23(4)36(33(43-14)30(20)40-11)46(39-28(9)26(7)27(8)29(39)10,37-24(5)18-21(2)31(41-12)34(37)44-15)38-25(6)19-22(3)32(42-13)35(38)45-16;;;;/h17-19H,1-16H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?
titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 798.14 g/mol, XLogP of -3.07, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for titanium(4+);tris(2,3-dimethoxy-4,6-dimethylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 158802353), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).