2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride

C25H28Cl2Zr-2 — CID 158676153

IUPAC2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].Cc1cc(C(C)(C)C)c(C)[cH-]1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C11H17.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;;;;/h1-5,7-8H,9H2;6-7H,1-5H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNZBLACXPYJKKAK-UHFFFAOYSA-L
MW490.63 g/mol
LogP0.35
Rot. Bonds

About 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride

2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride (PubChem CID 158676153) has the molecular formula C25H28Cl2Zr-2 and a molecular weight of 490.63 g/mol. Its IUPAC name is 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
PubChem CID158676153
Molecular FormulaC25H28Cl2Zr-2
Molecular Weight490.63 g/mol
Exact Mass488.06
IUPAC Name2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].Cc1cc(C(C)(C)C)c(C)[cH-]1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C11H17.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;;;;/h1-5,7-8H,9H2;6-7H,1-5H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyNZBLACXPYJKKAK-UHFFFAOYSA-L
XLogP0.35
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.63
LogP ≤ 50.35
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

2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride
CID 159339580
1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride
CID 172785188
benzylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1,2,4-trimethylcyclopenta-1,3-diene;dichloride
CID 159019635
2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;[4-(trifluoromethyl)phenyl]methylidenezirconium(2+);dichloride
CID 161020922
2-tert-butyl-1,4-diethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;zirconium(4+);dichloride
CID 157489061
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
bis(1,9-dihydrofluoren-1-ide);zirconium(3+);trichloride
CID 157229521
bis(1,9-dihydrofluoren-1-ide);dimethylgermylidenezirconium(2+);dichloride
CID 159771388
3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)
CID 159674222
1,9-dihydrofluoren-1-ide;1,4-dimethyl-2-propan-2-ylcyclopenta-1,3-diene;1-(4-methylphenyl)ethylidenezirconium(2+);dichloride
CID 161395430
bis(1,9-dihydrofluoren-1-ide);ethane;titanium(4+)
CID 19698863

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride (CID 158676153) is 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride is C=[Zr+2].Cc1cc(C(C)(C)C)c(C)[cH-]1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride?
The InChIKey is NZBLACXPYJKKAK-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C11H17.CH2.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;;;;/h1-5,7-8H,9H2;6-7H,1-5H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride?
2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride has a molecular weight of 490.63 g/mol, XLogP of 0.35, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride is sourced from PubChem (CID 158676153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).