tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride

C62H56Cl2F4Si2Zr2-2 — CID 21261515

IUPACtetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
SMILESCC1=[C-]CC(c2ccccc2F)=C1.CC1=[C-]CC(c2ccccc2F)=C1.CC1=[C-]CC(c2ccccc2F)=C1.CC1=[C-]CC(c2ccccc2F)=C1.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/4C12H10F.2C7H8Si.2ClH.2Zr/c4*1-9-6-7-10(8-9)11-4-2-3-5-12(11)13;2*1-8-7-5-3-2-4-6-7;;;;/h4*2-5,8H,7H2,1H3;2*2-6H,1H3;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyCJJHOJANDBANII-UHFFFAOYSA-L
MW1186.65 g/mol
LogP9.58
Rot. Bonds6

About tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride

tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride (PubChem CID 21261515) has the molecular formula C62H56Cl2F4Si2Zr2-2 and a molecular weight of 1186.65 g/mol. Its IUPAC name is tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride.

Molecular Properties

Compound Nametetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
PubChem CID21261515
Molecular FormulaC62H56Cl2F4Si2Zr2-2
Molecular Weight1186.65 g/mol
Exact Mass1182.13
IUPAC Nametetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
SMILESCC1=[C-]CC(c2ccccc2F)=C1.CC1=[C-]CC(c2ccccc2F)=C1.CC1=[C-]CC(c2ccccc2F)=C1.CC1=[C-]CC(c2ccccc2F)=C1.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.[Cl-].[Cl-]
InChIInChI=1S/4C12H10F.2C7H8Si.2ClH.2Zr/c4*1-9-6-7-10(8-9)11-4-2-3-5-12(11)13;2*1-8-7-5-3-2-4-6-7;;;;/h4*2-5,8H,7H2,1H3;2*2-6H,1H3;2*1H;;/q4*-1;;;;;2*+2/p-2
InChIKeyCJJHOJANDBANII-UHFFFAOYSA-L
XLogP9.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001186.65
LogP ≤ 59.58
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

bis(diphenylsilylidenehafnium(2+));tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);dichloride
CID 21261254
1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene
CID 21261243
2-(2-fluorophenyl)-1,3-dimethylbenzene
CID 22075461
1-fluoro-2-[2-(2-phenylphenyl)phenyl]benzene
CID 141475621
1-fluoro-2-[2-(4-methylphenyl)phenyl]benzene
CID 139250939
1,2,4,5-tetrafluoro-3-(2-fluorophenyl)-6-methylbenzene
CID 46314099
2-(2-fluorophenyl)-3-iodo-4-methylpyridine
CID 46312841
2-fluoro-3-(2-fluorophenyl)-4-methylpyridine
CID 46312589
tetrakis((3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride
CID 21261189
9,10-bis(2-fluorophenyl)anthracene
CID 101446406
3-(2-fluorophenyl)-2,5-dihydropyrrole-1-carboxylic acid
CID 151683948
5-chloro-2-(2-fluorophenyl)-3-methyl-1H-pyrrole
CID 150656150

Frequently Asked Questions

What is the IUPAC name of tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride?
The IUPAC name of tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride (CID 21261515) is tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride.
What is the SMILES notation for tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride?
The canonical SMILES for tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride is CC1=[C-]CC(c2ccccc2F)=C1.CC1=[C-]CC(c2ccccc2F)=C1.CC1=[C-]CC(c2ccccc2F)=C1.CC1=[C-]CC(c2ccccc2F)=C1.C[Si](=[Zr+2])c1ccccc1.C[Si](=[Zr+2])c1ccccc1.[Cl-].[Cl-].
What is the InChIKey of tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride?
The InChIKey is CJJHOJANDBANII-UHFFFAOYSA-L. The full InChI is InChI=1S/4C12H10F.2C7H8Si.2ClH.2Zr/c4*1-9-6-7-10(8-9)11-4-2-3-5-12(11)13;2*1-8-7-5-3-2-4-6-7;;;;/h4*2-5,8H,7H2,1H3;2*2-6H,1H3;2*1H;;/q4*-1;;;;;2*+2/p-2.
What are the key properties of tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride?
tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride has a molecular weight of 1186.65 g/mol, XLogP of 9.58, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis(1-fluoro-2-(3-methylcyclopenta-1,3-dien-1-yl)benzene);bis([methyl(phenyl)silylidene]zirconium(2+));dichloride is sourced from PubChem (CID 21261515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).