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

C18H27Cl2OSiTi — CID 87975891

IUPAC(2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
SMILESCOC1([Si](C)(C)C2=[C-]CC=C2)CC=CC=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H27OSi.2ClH.Ti/c1-17(2,3)16-13-9-10-14-18(16,19-4)20(5,6)15-11-7-8-12-15;;;/h7,9-11,13H,8,14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyJHTHCLRXRNSXKA-UHFFFAOYSA-L
MW406.27 g/mol
LogP-1.21
Rot. Bonds3

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

(2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (PubChem CID 87975891) has the molecular formula C18H27Cl2OSiTi and a molecular weight of 406.27 g/mol. Its IUPAC name is (2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.

Molecular Properties

Compound Name(2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
PubChem CID87975891
Molecular FormulaC18H27Cl2OSiTi
Molecular Weight406.27 g/mol
Exact Mass405.07
IUPAC Name(2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
SMILESCOC1([Si](C)(C)C2=[C-]CC=C2)CC=CC=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C18H27OSi.2ClH.Ti/c1-17(2,3)16-13-9-10-14-18(16,19-4)20(5,6)15-11-7-8-12-15;;;/h7,9-11,13H,8,14H2,1-6H3;2*1H;/q-1;;;+3/p-2
InChIKeyJHTHCLRXRNSXKA-UHFFFAOYSA-L
XLogP-1.21
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500406.27
LogP ≤ 5-1.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'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 (2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
The IUPAC name of (2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (CID 87975891) is (2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.
What is the SMILES notation for (2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
The canonical SMILES for (2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is COC1([Si](C)(C)C2=[C-]CC=C2)CC=CC=C1C(C)(C)C.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of (2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
The InChIKey is JHTHCLRXRNSXKA-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H27OSi.2ClH.Ti/c1-17(2,3)16-13-9-10-14-18(16,19-4)20(5,6)15-11-7-8-12-15;;;/h7,9-11,13H,8,14H2,1-6H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
(2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride has a molecular weight of 406.27 g/mol, XLogP of -1.21, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-tert-butyl-1-methoxycyclohexa-2,4-dien-1-yl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 87975891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).