titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

C51H87Cl3Si7Ti — CID 173474103

About titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride

titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (PubChem CID 173474103) has the molecular formula C51H87Cl3Si7Ti and a molecular weight of 1051.08 g/mol. Its IUPAC name is titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• PubChem CID: 173474103
• Molecular Formula: C51H87Cl3Si7Ti
• Molecular Weight: 1051.08 g/mol
• Exact Mass: 1048.37
• IUPAC Name: titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride
• SMILES: CC1=[C-]C(C)([Si](c2c(C)cc([Si](C)(C)C)c(C)c2[Si](C)(C)C)(c2c(C)cc([Si](C)(C)C)c(C)c2[Si](C)(C)C)c2c(C)cc([Si](C)(C)C)c(C)c2[Si](C)(C)C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C51H87Si7.3ClH.Ti/c1-33-29-42(52(11,12)13)38(6)48(55(20,21)22)45(33)58(51(10)32-36(4)37(5)41(51)9,46-34(2)30-43(53(14,15)16)39(7)49(46)56(23,24)25)47-35(3)31-44(54(17,18)19)40(8)50(47)57(26,27)28;;;;/h29-31H,1-28H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: XJSGMZOSFUBPGN-UHFFFAOYSA-K
• XLogP: 1.15
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	1051.08
LogP ≤ 5	1.15
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	0

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[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The IUPAC name of titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride (CID 173474103) is titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride.

What is the SMILES notation for titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The canonical SMILES for titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is CC1=[C-]C(C)([Si](c2c(C)cc([Si](C)(C)C)c(C)c2[Si](C)(C)C)(c2c(C)cc([Si](C)(C)C)c(C)c2[Si](C)(C)C)c2c(C)cc([Si](C)(C)C)c(C)c2[Si](C)(C)C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

The InChIKey is XJSGMZOSFUBPGN-UHFFFAOYSA-K. The full InChI is InChI=1S/C51H87Si7.3ClH.Ti/c1-33-29-42(52(11,12)13)38(6)48(55(20,21)22)45(33)58(51(10)32-36(4)37(5)41(51)9,46-34(2)30-43(53(14,15)16)39(7)49(46)56(23,24)25)47-35(3)31-44(54(17,18)19)40(8)50(47)57(26,27)28;;;;/h29-31H,1-28H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride?

titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride has a molecular weight of 1051.08 g/mol, XLogP of 1.15, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);tris[3,6-dimethyl-2,4-bis(trimethylsilyl)phenyl]-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silane;trichloride is sourced from PubChem (CID 173474103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).