benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride

C37H36Cl2Zr-2 — CID 131728641

IUPACbenzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
SMILESCCc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H10.C11H17.2ClH.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;1-5-9-6-7-10(8-9)11(2,3)4;;;/h1-5,7-8H,9H2;1-10H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZLQZDGQYFXGZGS-UHFFFAOYSA-L
MW642.83 g/mol
LogP3.13
Rot. Bonds3

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

benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 131728641) has the molecular formula C37H36Cl2Zr-2 and a molecular weight of 642.83 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
PubChem CID131728641
Molecular FormulaC37H36Cl2Zr-2
Molecular Weight642.83 g/mol
Exact Mass640.13
IUPAC Namebenzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
SMILESCCc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C13H10.C11H17.2ClH.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;1-5-9-6-7-10(8-9)11(2,3)4;;;/h1-5,7-8H,9H2;1-10H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZLQZDGQYFXGZGS-UHFFFAOYSA-L
XLogP3.13
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.83
LogP ≤ 53.13
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

bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157482325
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299
benzhydrylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 18355742
3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)
CID 159674222
benzhydrylidenehafnium(2+);2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157122090
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;3,6-ditert-butyl-2,7-bis(2,4,6-trimethylphenyl)-1,9-dihydrofluoren-1-ide;dichloride
CID 162108390
2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
CID 157489061
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;2-(methoxymethyl)cyclopenta-1,3-diene;dichloride
CID 18355775
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,3,5-tetramethylcyclopenta-1,3-diene;dichloride
CID 161297966
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
CID 87465225
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;difluoride
CID 22323902
3-tert-butyl-5-chlorophenol;1,9-dihydrofluoren-1-ide;titanium;dichloride
CID 18331565

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride (CID 131728641) is benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride is CCc1cc(C(C)(C)C)c[cH-]1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is ZLQZDGQYFXGZGS-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C13H10.C11H17.2ClH.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;1-5-9-6-7-10(8-9)11(2,3)4;;;/h1-5,7-8H,9H2;1-10H;6-8H,5H2,1-4H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride?
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 642.83 g/mol, XLogP of 3.13, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 131728641), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).