(3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride

C33H39Cl3SiTi — CID 159589336

About (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride

(3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (PubChem CID 159589336) has the molecular formula C33H39Cl3SiTi and a molecular weight of 617.99 g/mol. Its IUPAC name is (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
• PubChem CID: 159589336
• Molecular Formula: C33H39Cl3SiTi
• Molecular Weight: 617.99 g/mol
• Exact Mass: 616.14
• IUPAC Name: (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
• SMILES: Cc1cc[c-]([Si](c2cccc(C(C)C)c2)(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C33H39Si.3ClH.Ti/c1-23(2)27-11-8-14-30(20-27)34(33-18-17-26(7)19-33,31-15-9-12-28(21-31)24(3)4)32-16-10-13-29(22-32)25(5)6;;;;/h8-25H,1-7H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: VPNJLIXYZFFCTG-UHFFFAOYSA-K
• XLogP: -2.53
• TPSA: 0.00 Ų
• Rotatable Bonds: 7
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	617.99
LogP ≤ 5	-2.53
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 (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?

The IUPAC name of (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (CID 159589336) is (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.

What is the SMILES notation for (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?

The canonical SMILES for (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is Cc1cc[c-]([Si](c2cccc(C(C)C)c2)(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?

The InChIKey is VPNJLIXYZFFCTG-UHFFFAOYSA-K. The full InChI is InChI=1S/C33H39Si.3ClH.Ti/c1-23(2)27-11-8-14-30(20-27)34(33-18-17-26(7)19-33,31-15-9-12-28(21-31)24(3)4)32-16-10-13-29(22-32)25(5)6;;;;/h8-25H,1-7H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?

(3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride has a molecular weight of 617.99 g/mol, XLogP of -2.53, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3-methylcyclopenta-2,4-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 159589336), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).