1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride

C32H34Cl2Zr-2 — CID 161395430

IUPAC1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccc(C)cc1.Cc1cc(C(C)C)c(C)[cH-]1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.C9H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-7(2)10-6-8(3)5-9(10)4;1-3-9-6-4-8(2)5-7-9;;;/h1-5,7-8H,9H2;5-7H,1-4H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCTSZFICTJRMBII-UHFFFAOYSA-L
MW580.75 g/mol
LogP2.29
Rot. Bonds2

About 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride

1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride (PubChem CID 161395430) has the molecular formula C32H34Cl2Zr-2 and a molecular weight of 580.75 g/mol. Its IUPAC name is 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
PubChem CID161395430
Molecular FormulaC32H34Cl2Zr-2
Molecular Weight580.75 g/mol
Exact Mass578.11
IUPAC Name1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
SMILESCC(=[Zr+2])c1ccc(C)cc1.Cc1cc(C(C)C)c(C)[cH-]1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.C9H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-7(2)10-6-8(3)5-9(10)4;1-3-9-6-4-8(2)5-7-9;;;/h1-5,7-8H,9H2;5-7H,1-4H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCTSZFICTJRMBII-UHFFFAOYSA-L
XLogP2.29
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500580.75
LogP ≤ 52.29
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

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
benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride
CID 159019635
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
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
cyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);chloride
CID 18316822
bis(cyclopenta-1,3-diene);bis(1,9-dihydrofluoren-1-ide);bis(propan-2-ylidenezirconium(2+));dichloride
CID 21253595
CID 173221999
CID 173221999
1,9-dihydrofluoren-1-ide;1-propan-2-ylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 158910709

Frequently Asked Questions

What is the IUPAC name of 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?
The IUPAC name of 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride (CID 161395430) is 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride.
What is the SMILES notation for 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?
The canonical SMILES for 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride is CC(=[Zr+2])c1ccc(C)cc1.Cc1cc(C(C)C)c(C)[cH-]1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?
The InChIKey is CTSZFICTJRMBII-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H15.C9H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-7(2)10-6-8(3)5-9(10)4;1-3-9-6-4-8(2)5-7-9;;;/h1-5,7-8H,9H2;5-7H,1-4H3;4-7H,1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride?
1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride has a molecular weight of 580.75 g/mol, XLogP of 2.29, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride is sourced from PubChem (CID 161395430), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).