(3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+)

C26H36Cl2SiZr — CID 153307780

IUPAC(3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+)
SMILESCCCCc1c[c-]([Si](CC)(CC)[c-]2c(C)c(C)c(C)c2C)c2ccccc12.Cl[Zr+2]Cl
InChIInChI=1S/C26H36Si.2ClH.Zr/c1-8-11-14-22-17-25(24-16-13-12-15-23(22)24)27(9-2,10-3)26-20(6)18(4)19(5)21(26)7;;;/h12-13,15-17H,8-11,14H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyXIUZWICPJSUDKK-UHFFFAOYSA-L
MW538.79 g/mol
LogP7.83
Rot. Bonds7

About (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+)

(3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+) (PubChem CID 153307780) has the molecular formula C26H36Cl2SiZr and a molecular weight of 538.79 g/mol. Its IUPAC name is (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+).

Molecular Properties

Compound Name(3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+)
PubChem CID153307780
Molecular FormulaC26H36Cl2SiZr
Molecular Weight538.79 g/mol
Exact Mass536.10
IUPAC Name(3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+)
SMILESCCCCc1c[c-]([Si](CC)(CC)[c-]2c(C)c(C)c(C)c2C)c2ccccc12.Cl[Zr+2]Cl
InChIInChI=1S/C26H36Si.2ClH.Zr/c1-8-11-14-22-17-25(24-16-13-12-15-23(22)24)27(9-2,10-3)26-20(6)18(4)19(5)21(26)7;;;/h12-13,15-17H,8-11,14H2,1-7H3;2*1H;/q-2;;;+4/p-2
InChIKeyXIUZWICPJSUDKK-UHFFFAOYSA-L
XLogP7.83
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.79
LogP ≤ 57.83
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'}

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Related Compounds

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CID 159940559
CID 159940559
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tetrakis(hexane);tris(1,2-xylene)
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1-butylnaphthalene;ethane
CID 142087052
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1,2-dibutylnaphthalene;naphthalene
CID 157292740

Frequently Asked Questions

What is the IUPAC name of (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+)?
The IUPAC name of (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+) (CID 153307780) is (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+).
What is the SMILES notation for (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+)?
The canonical SMILES for (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+) is CCCCc1c[c-]([Si](CC)(CC)[c-]2c(C)c(C)c(C)c2C)c2ccccc12.Cl[Zr+2]Cl.
What is the InChIKey of (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+)?
The InChIKey is XIUZWICPJSUDKK-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H36Si.2ClH.Zr/c1-8-11-14-22-17-25(24-16-13-12-15-23(22)24)27(9-2,10-3)26-20(6)18(4)19(5)21(26)7;;;/h12-13,15-17H,8-11,14H2,1-7H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+)?
(3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+) has a molecular weight of 538.79 g/mol, XLogP of 7.83, 7 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for (3-butylinden-1-id-1-yl)-diethyl-(2,3,4,5-tetramethylcyclopenta-2,4-dien-1-yl)silane;dichlorozirconium(2+) is sourced from PubChem (CID 153307780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).