2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride

C45H61Cl3SiTi — CID 162242567

About 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride

2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride (PubChem CID 162242567) has the molecular formula C45H61Cl3SiTi and a molecular weight of 784.29 g/mol. Its IUPAC name is 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
• PubChem CID: 162242567
• Molecular Formula: C45H61Cl3SiTi
• Molecular Weight: 784.29 g/mol
• Exact Mass: 782.31
• IUPAC Name: 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
• SMILES: CC(C)c1cc(C(C)C)cc([Si](c2cc(C(C)C)cc(C(C)C)c2)(c2cc(C(C)C)cc(C(C)C)c2)[C-]2CCC3CC=CC=C23)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C45H61Si.3ClH.Ti/c1-28(2)35-19-36(29(3)4)23-41(22-35)46(45-18-17-34-15-13-14-16-44(34)45,42-24-37(30(5)6)20-38(25-42)31(7)8)43-26-39(32(9)10)21-40(27-43)33(11)12;;;;/h13-14,16,19-34H,15,17-18H2,1-12H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: QZEOOVLKXUZEFW-UHFFFAOYSA-K
• XLogP: 2.32
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	784.29
LogP ≤ 5	2.32
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 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?

The IUPAC name of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride (CID 162242567) is 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride.

What is the SMILES notation for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?

The canonical SMILES for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride is CC(C)c1cc(C(C)C)cc([Si](c2cc(C(C)C)cc(C(C)C)c2)(c2cc(C(C)C)cc(C(C)C)c2)[C-]2CCC3CC=CC=C23)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

What is the InChIKey of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?

The InChIKey is QZEOOVLKXUZEFW-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H61Si.3ClH.Ti/c1-28(2)35-19-36(29(3)4)23-41(22-35)46(45-18-17-34-15-13-14-16-44(34)45,42-24-37(30(5)6)20-38(25-42)31(7)8)43-26-39(32(9)10)21-40(27-43)33(11)12;;;;/h13-14,16,19-34H,15,17-18H2,1-12H3;3*1H;/q-1;;;;+4/p-3.

What are the key properties of 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?

2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride has a molecular weight of 784.29 g/mol, XLogP of 2.32, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,3a,4-tetrahydroinden-1-id-1-yl-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride is sourced from PubChem (CID 162242567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).