benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride

C28H26Cl2Zr-2 — CID 159019635

IUPACbenzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride
SMILESCc1cc(C)c(C)[cH-]1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C8H11.C7H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-4-7(2)8(3)5-6;1-7-5-3-2-4-6-7;;;/h1-5,7-8H,9H2;4-5H,1-3H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUBOJGJHOZZLJLA-UHFFFAOYSA-L
MW524.65 g/mol
LogP0.78
Rot. Bonds1

About benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride

benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride (PubChem CID 159019635) has the molecular formula C28H26Cl2Zr-2 and a molecular weight of 524.65 g/mol. Its IUPAC name is benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride
PubChem CID159019635
Molecular FormulaC28H26Cl2Zr-2
Molecular Weight524.65 g/mol
Exact Mass522.05
IUPAC Namebenzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride
SMILESCc1cc(C)c(C)[cH-]1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C8H11.C7H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-4-7(2)8(3)5-6;1-7-5-3-2-4-6-7;;;/h1-5,7-8H,9H2;4-5H,1-3H3;1-6H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyUBOJGJHOZZLJLA-UHFFFAOYSA-L
XLogP0.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500524.65
LogP ≤ 50.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride
CID 172785188
2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
CID 158676153
2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
CID 161020922
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;ethylidenezirconium(2+);dichloride
CID 160913737
1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);trimethyl-(4-methylcyclopenta-1,4-dien-1-yl)silane;dichloride
CID 161236636
bis(1,9-dihydrofluoren-1-ide);zirconium(3+);trichloride
CID 157229521
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
bis(1,9-dihydrofluoren-1-ide);dimethylgermylidenezirconium(2+);dichloride
CID 159771388
1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
CID 161395430
bis(1,9-dihydrofluoren-1-ide);ethane;titanium(4+)
CID 19698863
bis(1,9-dihydrofluoren-1-ide);methane;zirconium(2+)
CID 22027323
1,9-dihydrofluoren-1-ide;titanium(4+);trifluoride
CID 173097726

Frequently Asked Questions

What is the IUPAC name of benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride (CID 159019635) is benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride is Cc1cc(C)c(C)[cH-]1.[Cl-].[Cl-].[Zr+2]=Cc1ccccc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride?
The InChIKey is UBOJGJHOZZLJLA-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C8H11.C7H6.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-4-7(2)8(3)5-6;1-7-5-3-2-4-6-7;;;/h1-5,7-8H,9H2;4-5H,1-3H3;1-6H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride?
benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride has a molecular weight of 524.65 g/mol, XLogP of 0.78, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 159019635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).