(3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride

C45H63Cl3SiTi — CID 173383973

About (3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride

(3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride (PubChem CID 173383973) has the molecular formula C45H63Cl3SiTi and a molecular weight of 786.31 g/mol. Its IUPAC name is (3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride.

Molecular Properties

• Compound Name: (3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
• PubChem CID: 173383973
• Molecular Formula: C45H63Cl3SiTi
• Molecular Weight: 786.31 g/mol
• Exact Mass: 784.32
• IUPAC Name: (3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride
• SMILES: CC(C)c1cc(C(C)C)cc([Si](C2=[C-]C(C(C)(C)C)=CC2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
• InChI: InChI=1S/C45H63Si.3ClH.Ti/c1-28(2)34-18-35(29(3)4)22-42(21-34)46(41-17-16-40(27-41)45(13,14)15,43-23-36(30(5)6)19-37(24-43)31(7)8)44-25-38(32(9)10)20-39(26-44)33(11)12;;;;/h16,18-26,28-33H,17H2,1-15H3;3*1H;/q-1;;;;+4/p-3
• InChIKey: WKFNHNWGVNDNMF-UHFFFAOYSA-K
• XLogP: 2.55
• TPSA: 0.00 Ų
• Rotatable Bonds: 10
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	786.31
LogP ≤ 5	2.55
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-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride?

The IUPAC name of (3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride (CID 173383973) is (3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride.

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

The canonical SMILES for (3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride is CC(C)c1cc(C(C)C)cc([Si](C2=[C-]C(C(C)(C)C)=CC2)(c2cc(C(C)C)cc(C(C)C)c2)c2cc(C(C)C)cc(C(C)C)c2)c1.[Cl-].[Cl-].[Cl-].[Ti+4].

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

The InChIKey is WKFNHNWGVNDNMF-UHFFFAOYSA-K. The full InChI is InChI=1S/C45H63Si.3ClH.Ti/c1-28(2)34-18-35(29(3)4)22-42(21-34)46(41-17-16-40(27-41)45(13,14)15,43-23-36(30(5)6)19-37(24-43)31(7)8)44-25-38(32(9)10)20-39(26-44)33(11)12;;;;/h16,18-26,28-33H,17H2,1-15H3;3*1H;/q-1;;;;+4/p-3.

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

(3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride has a molecular weight of 786.31 g/mol, XLogP of 2.55, 10 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.

Where does this data come from?

All data for (3-tert-butylcyclopenta-1,3-dien-1-yl)-tris[3,5-di(propan-2-yl)phenyl]silane;titanium(4+);trichloride is sourced from PubChem (CID 173383973), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).