(2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride

C30H33Cl3SiTi — CID 157151014

IUPAC(2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride
SMILESCCCCc1ccc[c-]1[Si](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C30H33Si.3ClH.Ti/c1-5-6-14-26-15-10-19-30(26)31(27-16-7-11-23(2)20-27,28-17-8-12-24(3)21-28)29-18-9-13-25(4)22-29;;;;/h7-13,15-22H,5-6,14H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVYPGFZCHTXWUOL-UHFFFAOYSA-K
MW575.91 g/mol
LogP-3.94
Rot. Bonds7

About (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride

(2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride (PubChem CID 157151014) has the molecular formula C30H33Cl3SiTi and a molecular weight of 575.91 g/mol. Its IUPAC name is (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride.

Molecular Properties

Compound Name(2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride
PubChem CID157151014
Molecular FormulaC30H33Cl3SiTi
Molecular Weight575.91 g/mol
Exact Mass574.09
IUPAC Name(2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride
SMILESCCCCc1ccc[c-]1[Si](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C30H33Si.3ClH.Ti/c1-5-6-14-26-15-10-19-30(26)31(27-16-7-11-23(2)20-27,28-17-8-12-24(3)21-28)29-18-9-13-25(4)22-29;;;;/h7-13,15-22H,5-6,14H2,1-4H3;3*1H;/q-1;;;;+4/p-3
InChIKeyVYPGFZCHTXWUOL-UHFFFAOYSA-K
XLogP-3.94
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.91
LogP ≤ 5-3.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

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'}

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Frequently Asked Questions

What is the IUPAC name of (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride?
The IUPAC name of (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride (CID 157151014) is (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride.
What is the SMILES notation for (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride?
The canonical SMILES for (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride is CCCCc1ccc[c-]1[Si](c1cccc(C)c1)(c1cccc(C)c1)c1cccc(C)c1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride?
The InChIKey is VYPGFZCHTXWUOL-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H33Si.3ClH.Ti/c1-5-6-14-26-15-10-19-30(26)31(27-16-7-11-23(2)20-27,28-17-8-12-24(3)21-28)29-18-9-13-25(4)22-29;;;;/h7-13,15-22H,5-6,14H2,1-4H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride?
(2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride has a molecular weight of 575.91 g/mol, XLogP of -3.94, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butylcyclopenta-2,4-dien-1-yl)-tris(3-methylphenyl)silane;titanium(4+);trichloride is sourced from PubChem (CID 157151014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).