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

C17H23Cl2OSiTi — CID 22555225

IUPAC(2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
SMILESCCCCOc1ccccc1[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C17H23OSi.2ClH.Ti/c1-4-5-14-18-16-12-8-9-13-17(16)19(2,3)15-10-6-7-11-15;;;/h6,8-10,12-13H,4-5,7,14H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyNYKULLDTLMWXGS-UHFFFAOYSA-L
MW390.23 g/mol
LogP-1.98
Rot. Bonds6

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

(2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (PubChem CID 22555225) has the molecular formula C17H23Cl2OSiTi and a molecular weight of 390.23 g/mol. Its IUPAC name is (2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.

Molecular Properties

Compound Name(2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
PubChem CID22555225
Molecular FormulaC17H23Cl2OSiTi
Molecular Weight390.23 g/mol
Exact Mass389.04
IUPAC Name(2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride
SMILESCCCCOc1ccccc1[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3]
InChIInChI=1S/C17H23OSi.2ClH.Ti/c1-4-5-14-18-16-12-8-9-13-17(16)19(2,3)15-10-6-7-11-15;;;/h6,8-10,12-13H,4-5,7,14H2,1-3H3;2*1H;/q-1;;;+3/p-2
InChIKeyNYKULLDTLMWXGS-UHFFFAOYSA-L
XLogP-1.98
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.23
LogP ≤ 5-1.98
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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Related Compounds

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CID 123527400
1-cyclopenta-1,4-dien-1-yloxy-2-propoxybenzene;titanium(3+);dichloride
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CID 174437948
1,2-bis[2-(2-butoxyethoxy)ethoxy]benzene
CID 12693817
1,2-bis[2-[2-(2-butoxyethoxy)ethoxy]ethoxy]benzene
CID 118036044
1-[(E)-2-bromoethenyl]-2-butoxybenzene
CID 165465465
4-(2-butoxyphenyl)pyridazine
CID 173145819
1,3-dibutoxy-2-methylbenzene
CID 14475066
1,4-dibutoxynaphthalene
CID 22016411
2-octoxyaniline
CID 14747235
1-butoxynaphthalene
CID 13262700
tris(2-butoxyphenyl)sulfanium
CID 87493432

Frequently Asked Questions

What is the IUPAC name of (2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
The IUPAC name of (2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride (CID 22555225) is (2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride.
What is the SMILES notation for (2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
The canonical SMILES for (2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is CCCCOc1ccccc1[Si](C)(C)C1=[C-]CC=C1.[Cl-].[Cl-].[Ti+3].
What is the InChIKey of (2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
The InChIKey is NYKULLDTLMWXGS-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H23OSi.2ClH.Ti/c1-4-5-14-18-16-12-8-9-13-17(16)19(2,3)15-10-6-7-11-15;;;/h6,8-10,12-13H,4-5,7,14H2,1-3H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride?
(2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride has a molecular weight of 390.23 g/mol, XLogP of -1.98, 6 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-butoxyphenyl)-cyclopenta-1,4-dien-1-yl-dimethylsilane;titanium(3+);dichloride is sourced from PubChem (CID 22555225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).