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

C34H41Cl3SiTi — CID 173384506

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

(3-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (PubChem CID 173384506) has the molecular formula C34H41Cl3SiTi and a molecular weight of 632.01 g/mol. Its IUPAC name is (3-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: (3-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
• PubChem CID: 173384506
• Molecular Formula: C34H41Cl3SiTi
• Molecular Weight: 632.01 g/mol
• Exact Mass: 630.15
• IUPAC Name: (3-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride
• SMILES: CCC1=CCC([Si](c2cccc(C(C)C)c2)(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C34H41Si.3ClH.Ti/c1-8-27-18-19-34(20-27)35(31-15-9-12-28(21-31)24(2)3,32-16-10-13-29(22-32)25(4)5)33-17-11-14-30(23-33)26(6)7;;;;/h9-18,21-26H,8,19H2,1-7H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: NNTOIRXSFNLVJG-UHFFFAOYSA-K
• XLogP: -1.45
• TPSA: 0.00 Ų
• Rotatable Bonds: 8
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	632.01
LogP ≤ 5	-1.45
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-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride?

The IUPAC name of (3-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride (CID 173384506) is (3-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride.

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

The canonical SMILES for (3-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is CCC1=CCC([Si](c2cccc(C(C)C)c2)(c2cccc(C(C)C)c2)c2cccc(C(C)C)c2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is NNTOIRXSFNLVJG-UHFFFAOYSA-K. The full InChI is InChI=1S/C34H41Si.3ClH.Ti/c1-8-27-18-19-34(20-27)35(31-15-9-12-28(21-31)24(2)3,32-16-10-13-29(22-32)25(4)5)33-17-11-14-30(23-33)26(6)7;;;;/h9-18,21-26H,8,19H2,1-7H3;3*1H;/q-1;;;;+4/p-3.

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

(3-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride has a molecular weight of 632.01 g/mol, XLogP of -1.45, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3-ethylcyclopenta-1,3-dien-1-yl)-tris(3-propan-2-ylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 173384506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).