benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride

C40H34Cl2Zr-2 — CID 18355707

IUPACbenzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride
SMILESCc1cc(C)c(C2=CC[C-]=C2)c(C)c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C14H15.C13H9.C13H10.2ClH.Zr/c1-10-8-11(2)14(12(3)9-10)13-6-4-5-7-13;1-3-7-12-10(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;;;/h6-9H,4H2,1-3H3;1-5,7-8H,9H2;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLXQJBCQFUNMHEW-UHFFFAOYSA-L
MW676.84 g/mol
LogP3.63
Rot. Bonds3

About benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride

benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 18355707) has the molecular formula C40H34Cl2Zr-2 and a molecular weight of 676.84 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride
PubChem CID18355707
Molecular FormulaC40H34Cl2Zr-2
Molecular Weight676.84 g/mol
Exact Mass674.11
IUPAC Namebenzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride
SMILESCc1cc(C)c(C2=CC[C-]=C2)c(C)c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C14H15.C13H9.C13H10.2ClH.Zr/c1-10-8-11(2)14(12(3)9-10)13-6-4-5-7-13;1-3-7-12-10(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;;;/h6-9H,4H2,1-3H3;1-5,7-8H,9H2;1-10H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyLXQJBCQFUNMHEW-UHFFFAOYSA-L
XLogP3.63
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500676.84
LogP ≤ 53.63
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-ethenylcyclopenta-1,3-diene;dichloride
CID 18355730
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+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299
2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 18512565
benzhydrylidenezirconium(2+);cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;difluoride
CID 22323902
CID 173226231
CID 173226231
benzhydrylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
CID 87465225
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 131728641
bis(4-methylphenyl)methylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157482325
bis(1,9-dihydrofluoren-1-ide);1-phenylethylidenehafnium(2+)
CID 163641961

Frequently Asked Questions

What is the IUPAC name of benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride (CID 18355707) is benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride is Cc1cc(C)c(C2=CC[C-]=C2)c(C)c1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is LXQJBCQFUNMHEW-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H15.C13H9.C13H10.2ClH.Zr/c1-10-8-11(2)14(12(3)9-10)13-6-4-5-7-13;1-3-7-12-10(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;;;/h6-9H,4H2,1-3H3;1-5,7-8H,9H2;1-10H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride?
benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 676.84 g/mol, XLogP of 3.63, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2-cyclopenta-1,4-dien-1-yl-1,3,5-trimethylbenzene;1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 18355707), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).