[2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride

C22H31Cl3SiTi — CID 173383577

IUPAC[2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
SMILESCCC(C)C1=C([SiH2]c2ccccc2)CC(CC2CCCCC2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H31Si.3ClH.Ti/c1-3-17(2)21-15-19(14-18-10-6-4-7-11-18)16-22(21)23-20-12-8-5-9-13-20;;;;/h5,8-9,12-13,17-18H,3-4,6-7,10-11,14,16,23H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyWKSXJSHRILEIQV-UHFFFAOYSA-K
MW477.80 g/mol
LogP-4.11
Rot. Bonds6

About [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride

[2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride (PubChem CID 173383577) has the molecular formula C22H31Cl3SiTi and a molecular weight of 477.80 g/mol. Its IUPAC name is [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride.

Molecular Properties

Compound Name[2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
PubChem CID173383577
Molecular FormulaC22H31Cl3SiTi
Molecular Weight477.80 g/mol
Exact Mass476.07
IUPAC Name[2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride
SMILESCCC(C)C1=C([SiH2]c2ccccc2)CC(CC2CCCCC2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4]
InChIInChI=1S/C22H31Si.3ClH.Ti/c1-3-17(2)21-15-19(14-18-10-6-4-7-11-18)16-22(21)23-20-12-8-5-9-13-20;;;;/h5,8-9,12-13,17-18H,3-4,6-7,10-11,14,16,23H2,1-2H3;3*1H;/q-1;;;;+4/p-3
InChIKeyWKSXJSHRILEIQV-UHFFFAOYSA-K
XLogP-4.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.80
LogP ≤ 5-4.11
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'}

Analyze [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
The IUPAC name of [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride (CID 173383577) is [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride.
What is the SMILES notation for [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
The canonical SMILES for [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride is CCC(C)C1=C([SiH2]c2ccccc2)CC(CC2CCCCC2)=[C-]1.[Cl-].[Cl-].[Cl-].[Ti+4].
What is the InChIKey of [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
The InChIKey is WKSXJSHRILEIQV-UHFFFAOYSA-K. The full InChI is InChI=1S/C22H31Si.3ClH.Ti/c1-3-17(2)21-15-19(14-18-10-6-4-7-11-18)16-22(21)23-20-12-8-5-9-13-20;;;;/h5,8-9,12-13,17-18H,3-4,6-7,10-11,14,16,23H2,1-2H3;3*1H;/q-1;;;;+4/p-3.
What are the key properties of [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride?
[2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride has a molecular weight of 477.80 g/mol, XLogP of -4.11, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [2-butan-2-yl-4-(cyclohexylmethyl)cyclopenta-1,3-dien-1-yl]-phenylsilane;titanium(4+);trichloride is sourced from PubChem (CID 173383577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).