benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride

C33H26Cl2Zr-2 — CID 18355730

IUPACbenzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride
SMILESC=CC1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H10.C7H7.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;;;/h1-5,7-8H,9H2;1-10H;2,5-6H,1,3H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWSJACYAQLBOHHP-UHFFFAOYSA-L
MW584.70 g/mol
LogP1.73
Rot. Bonds3

About benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride

benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride (PubChem CID 18355730) has the molecular formula C33H26Cl2Zr-2 and a molecular weight of 584.70 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride
PubChem CID18355730
Molecular FormulaC33H26Cl2Zr-2
Molecular Weight584.70 g/mol
Exact Mass582.05
IUPAC Namebenzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride
SMILESC=CC1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H10.C7H7.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;;;/h1-5,7-8H,9H2;1-10H;2,5-6H,1,3H2;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWSJACYAQLBOHHP-UHFFFAOYSA-L
XLogP1.73
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500584.70
LogP ≤ 51.73
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

benzhydrylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 18355742
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-(methoxymethyl)cyclopenta-1,3-diene;dichloride
CID 18355775
benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride
CID 18355707
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;difluoride
CID 22323902
2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 18512565
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 161297966
bis(1,9-dihydrofluoren-1-ide);zirconium(3+);trichloride
CID 157229521
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
CID 87465225
bis(1,9-dihydrofluoren-1-ide);1-phenylethylidenehafnium(2+)
CID 163641961
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 131728641

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride (CID 18355730) is benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride is C=CC1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride?
The InChIKey is WSJACYAQLBOHHP-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H10.C7H7.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;;;/h1-5,7-8H,9H2;1-10H;2,5-6H,1,3H2;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride?
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride has a molecular weight of 584.70 g/mol, XLogP of 1.73, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-ethenylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 18355730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).