(1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride

C22H35Cl2OSiTi — CID 87975915

IUPAC(1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
SMILESCCCCOC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C22H35OSi.2ClH.Ti/c1-8-9-16-23-22(24(6,7)19-12-10-11-13-19)15-14-18(2)17-20(22)21(3,4)5;;;/h10,12,14,17H,8-9,11,15-16H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyWTAVOBYDTZABSF-UHFFFAOYSA-L
MW462.38 g/mol
LogP0.35
Rot. Bonds6

About (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride

(1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (PubChem CID 87975915) has the molecular formula C22H35Cl2OSiTi and a molecular weight of 462.38 g/mol. Its IUPAC name is (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.

Molecular Properties

Compound Name(1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
PubChem CID87975915
Molecular FormulaC22H35Cl2OSiTi
Molecular Weight462.38 g/mol
Exact Mass461.13
IUPAC Name(1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
SMILESCCCCOC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C22H35OSi.2ClH.Ti/c1-8-9-16-23-22(24(6,7)19-12-10-11-13-19)15-14-18(2)17-20(22)21(3,4)5;;;/h10,12,14,17H,8-9,11,15-16H2,1-7H3;2*1H;/q-1;;;+3/p-2
InChIKeyWTAVOBYDTZABSF-UHFFFAOYSA-L
XLogP0.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.38
LogP ≤ 50.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
The IUPAC name of (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (CID 87975915) is (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.
What is the SMILES notation for (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
The canonical SMILES for (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is CCCCOC1([Si](C)(C)C2=[C-]CC=C2)CC=C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
The InChIKey is WTAVOBYDTZABSF-UHFFFAOYSA-L. The full InChI is InChI=1S/C22H35OSi.2ClH.Ti/c1-8-9-16-23-22(24(6,7)19-12-10-11-13-19)15-14-18(2)17-20(22)21(3,4)5;;;/h10,12,14,17H,8-9,11,15-16H2,1-7H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
(1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride has a molecular weight of 462.38 g/mol, XLogP of 0.35, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (1-butoxy-2-tert-butyl-4-methylcyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87975915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).