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

C32H39Cl3Si2Ti — CID 173473356

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

titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride (PubChem CID 173473356) has the molecular formula C32H39Cl3Si2Ti and a molecular weight of 634.06 g/mol. Its IUPAC name is titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride.

Molecular Properties

• Compound Name: titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride
• PubChem CID: 173473356
• Molecular Formula: C32H39Cl3Si2Ti
• Molecular Weight: 634.06 g/mol
• Exact Mass: 632.11
• IUPAC Name: titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride
• SMILES: CC1=[C-]C(C)([Si](c2ccccc2)(c2cc(C)cc([Si](C)(C)C)c2)c2ccccc2C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C32H39Si2.3ClH.Ti/c1-23-19-29(33(7,8)9)21-30(20-23)34(28-16-11-10-12-17-28,31-18-14-13-15-24(31)2)32(6)22-25(3)26(4)27(32)5;;;;/h10-21H,1-9H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: VJTBVEZXFCNULM-UHFFFAOYSA-K
• XLogP: -2.81
• TPSA: 0.00 Ų
• Rotatable Bonds: 5
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	634.06
LogP ≤ 5	-2.81
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+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride?

The IUPAC name of titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride (CID 173473356) is titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride.

What is the SMILES notation for titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride?

The canonical SMILES for titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride is CC1=[C-]C(C)([Si](c2ccccc2)(c2cc(C)cc([Si](C)(C)C)c2)c2ccccc2C)C(C)=C1C.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride?

The InChIKey is VJTBVEZXFCNULM-UHFFFAOYSA-K. The full InChI is InChI=1S/C32H39Si2.3ClH.Ti/c1-23-19-29(33(7,8)9)21-30(20-23)34(28-16-11-10-12-17-28,31-18-14-13-15-24(31)2)32(6)22-25(3)26(4)27(32)5;;;;/h10-21H,1-9H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride?

titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride has a molecular weight of 634.06 g/mol, XLogP of -2.81, 5 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for titanium(4+);trimethyl-[3-methyl-5-[(2-methylphenyl)-phenyl-(1,2,3,4-tetramethylcyclopenta-2,4-dien-1-yl)silyl]phenyl]silane;trichloride is sourced from PubChem (CID 173473356), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).