(2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride

C20H25Cl2OSi2Zr — CID 87936542

IUPAC(2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride
SMILESCC[Si]1(C)c2[cH-]c3ccc(O[Si](C)(C)C)c(C4=CC=CC4)c3c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H25OSi2.2ClH.Zr/c1-6-23(5)17-13-15-11-12-16(21-22(2,3)4)18(19(15)20(17)23)14-9-7-8-10-14;;;/h7-9,11-13H,6,10H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyLPPKVMANWFLYTG-UHFFFAOYSA-L
MW499.72 g/mol
LogP-1.35
Rot. Bonds4

About (2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride

(2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride (PubChem CID 87936542) has the molecular formula C20H25Cl2OSi2Zr and a molecular weight of 499.72 g/mol. Its IUPAC name is (2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride.

Molecular Properties

Compound Name(2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride
PubChem CID87936542
Molecular FormulaC20H25Cl2OSi2Zr
Molecular Weight499.72 g/mol
Exact Mass496.99
IUPAC Name(2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride
SMILESCC[Si]1(C)c2[cH-]c3ccc(O[Si](C)(C)C)c(C4=CC=CC4)c3c21.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C20H25OSi2.2ClH.Zr/c1-6-23(5)17-13-15-11-12-16(21-22(2,3)4)18(19(15)20(17)23)14-9-7-8-10-14;;;/h7-9,11-13H,6,10H2,1-5H3;2*1H;/q-1;;;+3/p-2
InChIKeyLPPKVMANWFLYTG-UHFFFAOYSA-L
XLogP-1.35
TPSA9.23 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.72
LogP ≤ 5-1.35
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-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride?
The IUPAC name of (2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride (CID 87936542) is (2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride.
What is the SMILES notation for (2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride?
The canonical SMILES for (2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride is CC[Si]1(C)c2[cH-]c3ccc(O[Si](C)(C)C)c(C4=CC=CC4)c3c21.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of (2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride?
The InChIKey is LPPKVMANWFLYTG-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H25OSi2.2ClH.Zr/c1-6-23(5)17-13-15-11-12-16(21-22(2,3)4)18(19(15)20(17)23)14-9-7-8-10-14;;;/h7-9,11-13H,6,10H2,1-5H3;2*1H;/q-1;;;+3/p-2.
What are the key properties of (2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride?
(2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride has a molecular weight of 499.72 g/mol, XLogP of -1.35, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (2-cyclopenta-1,3-dien-1-yl-1-ethyl-1-methyl-6H-indeno[1,2-b]siliren-6-id-3-yl)oxy-trimethylsilane;zirconium(3+);dichloride is sourced from PubChem (CID 87936542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).