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

C42H57Cl3O12SiTi — CID 158227677

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

titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride (PubChem CID 158227677) has the molecular formula C42H57Cl3O12SiTi and a molecular weight of 936.22 g/mol. Its IUPAC name is titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
• PubChem CID: 158227677
• Molecular Formula: C42H57Cl3O12SiTi
• Molecular Weight: 936.22 g/mol
• Exact Mass: 934.22
• IUPAC Name: titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride
• SMILES: COc1c(C)c(OC)c(OC)c([Si](c2c(OC)c(OC)c(C)c(OC)c2OC)(c2c(OC)c(OC)c(C)c(OC)c2OC)c2c(C)c(C)c(C)[c-]2C)c1OC.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C42H57O12Si.3ClH.Ti/c1-20-21(2)23(4)39(22(20)3)55(40-33(49-14)27(43-8)24(5)28(44-9)34(40)50-15,41-35(51-16)29(45-10)25(6)30(46-11)36(41)52-17)42-37(53-18)31(47-12)26(7)32(48-13)38(42)54-19;;;;/h1-19H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: SELXMONZUAPGCF-UHFFFAOYSA-K
• XLogP: -3.95
• TPSA: 110.76 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	936.22
LogP ≤ 5	-3.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

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'}

Frequently Asked Questions

What is the IUPAC name of titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride (CID 158227677) is titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride.

What is the SMILES notation for titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?

The canonical SMILES for titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride is COc1c(C)c(OC)c(OC)c([Si](c2c(OC)c(OC)c(C)c(OC)c2OC)(c2c(OC)c(OC)c(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(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?

The InChIKey is SELXMONZUAPGCF-UHFFFAOYSA-K. The full InChI is InChI=1S/C42H57O12Si.3ClH.Ti/c1-20-21(2)23(4)39(22(20)3)55(40-33(49-14)27(43-8)24(5)28(44-9)34(40)50-15,41-35(51-16)29(45-10)25(6)30(46-11)36(41)52-17)42-37(53-18)31(47-12)26(7)32(48-13)38(42)54-19;;;;/h1-19H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride?

titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride has a molecular weight of 936.22 g/mol, XLogP of -3.95, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);tris(2,3,5,6-tetramethoxy-4-methylphenyl)-(2,3,4,5-tetramethylcyclopenta-1,3-dien-1-yl)silane;trichloride is sourced from PubChem (CID 158227677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).