1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

C23H24Cl2Zr — CID 87434212

IUPAC1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
SMILESCC1=[C-]CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;;;/h1-5,7-8H,9H2;7H,6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJDFWMALGQAFWAS-UHFFFAOYSA-L
MW462.58 g/mol
LogP0.18
Rot. Bonds

About 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride

1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (PubChem CID 87434212) has the molecular formula C23H24Cl2Zr and a molecular weight of 462.58 g/mol. Its IUPAC name is 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
PubChem CID87434212
Molecular FormulaC23H24Cl2Zr
Molecular Weight462.58 g/mol
Exact Mass460.03
IUPAC Name1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
SMILESCC1=[C-]CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C10H15.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;;;/h1-5,7-8H,9H2;7H,6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyJDFWMALGQAFWAS-UHFFFAOYSA-L
XLogP0.18
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.58
LogP ≤ 50.18
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(1,9-dihydrofluoren-1-ide);zirconium(3+);trichloride
CID 157229521
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
1,9-dihydrofluoren-1-ide;zirconium(4+);tribromide
CID 173097773
bis(1,9-dihydrofluoren-1-ide);ethane;titanium(4+)
CID 19698863
1,9-dihydrofluoren-1-ide;titanium(4+);trifluoride
CID 173097726
bis(1,9-dihydrofluoren-1-ide);methane;zirconium(2+)
CID 22027323
bis(1,9-dihydrofluoren-1-ide);dimethylgermylidenezirconium(2+);dichloride
CID 159771388
CID 154493054
CID 154493054
2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 23124280
1,9-dihydrofluoren-1-ide;2,6-dimethylphenol;titanium(3+);dichloride
CID 175907066
carbanide;bis(1,9-dihydrofluoren-1-ide);dimethylsilylidenezirconium
CID 173275196
2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
CID 158676153

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The IUPAC name of 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride (CID 87434212) is 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is CC1=[C-]CC(C(C)(C)C)=C1.[Cl-].[Cl-].[Zr+4].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
The InChIKey is JDFWMALGQAFWAS-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C10H15.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-5-6-9(7-8)10(2,3)4;;;/h1-5,7-8H,9H2;7H,6H2,1-4H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride?
1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride has a molecular weight of 462.58 g/mol, XLogP of 0.18, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 87434212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).