2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride

C28H28Cl2SiZr-2 — CID 158404561

IUPAC2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cccc(C)c1-c1cc[cH-]c1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H13.C2H6Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-6-5-7-11(2)13(10)12-8-3-4-9-12;1-3-2;;;/h1-5,7-8H,9H2;3-9H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySCUMZCDXFAVSRD-UHFFFAOYSA-L
MW554.75 g/mol
LogP1.54
Rot. Bonds1

About 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride

2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride (PubChem CID 158404561) has the molecular formula C28H28Cl2SiZr-2 and a molecular weight of 554.75 g/mol. Its IUPAC name is 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride
PubChem CID158404561
Molecular FormulaC28H28Cl2SiZr-2
Molecular Weight554.75 g/mol
Exact Mass552.04
IUPAC Name2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride
SMILESC[Si](C)=[Zr+2].Cc1cccc(C)c1-c1cc[cH-]c1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H13.C2H6Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-6-5-7-11(2)13(10)12-8-3-4-9-12;1-3-2;;;/h1-5,7-8H,9H2;3-9H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeySCUMZCDXFAVSRD-UHFFFAOYSA-L
XLogP1.54
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500554.75
LogP ≤ 51.54
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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carbanide;bis(1,9-dihydrofluoren-1-ide);dimethylsilylidenezirconium
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Frequently Asked Questions

What is the IUPAC name of 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The IUPAC name of 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride (CID 158404561) is 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The canonical SMILES for 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride is C[Si](C)=[Zr+2].Cc1cccc(C)c1-c1cc[cH-]c1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride?
The InChIKey is SCUMZCDXFAVSRD-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H13.C2H6Si.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-10-6-5-7-11(2)13(10)12-8-3-4-9-12;1-3-2;;;/h1-5,7-8H,9H2;3-9H,1-2H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride?
2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride has a molecular weight of 554.75 g/mol, XLogP of 1.54, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopenta-1,4-dien-1-yl-1,3-dimethylbenzene;1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);dichloride is sourced from PubChem (CID 158404561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).