cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride

C27H32Cl2SiZr-2 — CID 158868460

IUPACcyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride
SMILESC[Si](C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C8H13Si.C6H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;/h1-5,7-8H,9H2;4-7H,1-3H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFRPBKUPPQXITDZ-UHFFFAOYSA-L
MW546.77 g/mol
LogP0.69
Rot. Bonds1

About cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride

cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 158868460) has the molecular formula C27H32Cl2SiZr-2 and a molecular weight of 546.77 g/mol. Its IUPAC name is cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namecyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride
PubChem CID158868460
Molecular FormulaC27H32Cl2SiZr-2
Molecular Weight546.77 g/mol
Exact Mass544.07
IUPAC Namecyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride
SMILESC[Si](C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C8H13Si.C6H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;/h1-5,7-8H,9H2;4-7H,1-3H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFRPBKUPPQXITDZ-UHFFFAOYSA-L
XLogP0.69
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.77
LogP ≤ 50.69
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

cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;ethene;hafnium(4+);dichloride
CID 161248960
cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;diphenylsilylidenezirconium(2+);dichloride
CID 172859865
bis(1,9-dihydrofluoren-1-ide);dimethylgermylidenezirconium(2+);dichloride
CID 159771388
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenehafnium(2+);dichloride
CID 161299506
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride
CID 160913737
2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride
CID 159339580
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
bis(1,9-dihydrofluoren-1-ide);zirconium(3+);trichloride
CID 157229521
CID 159626377
CID 159626377
2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenehafnium(2+);dichloride
CID 158553450
1-cyclopenta-1,4-dien-1-yladamantane;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 159879874
2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride
CID 158404561

Frequently Asked Questions

What is the IUPAC name of cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride (CID 158868460) is cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride is C[Si](C)(C)c1cc[cH-]c1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is FRPBKUPPQXITDZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C8H13Si.C6H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;;;/h1-5,7-8H,9H2;4-7H,1-3H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride?
cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 546.77 g/mol, XLogP of 0.69, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 158868460), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).