2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride

C33H36Cl2Zr-2 — CID 87465057

IUPAC2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride
SMILESCC1=[C-]C(C)C=C1C(C)(C)C.CCC(=[Zr+2])c1ccccc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C11H17.C9H10.2ClH.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;1-2-6-9-7-4-3-5-8-9;;;/h1-5,7-8H,9H2;7-8H,1-5H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIZHDDLGOAKBGHS-UHFFFAOYSA-L
MW594.78 g/mol
LogP2.59
Rot. Bonds2

About 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride

2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride (PubChem CID 87465057) has the molecular formula C33H36Cl2Zr-2 and a molecular weight of 594.78 g/mol. Its IUPAC name is 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride
PubChem CID87465057
Molecular FormulaC33H36Cl2Zr-2
Molecular Weight594.78 g/mol
Exact Mass592.13
IUPAC Name2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride
SMILESCC1=[C-]C(C)C=C1C(C)(C)C.CCC(=[Zr+2])c1ccccc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C11H17.C9H10.2ClH.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;1-2-6-9-7-4-3-5-8-9;;;/h1-5,7-8H,9H2;7-8H,1-5H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyIZHDDLGOAKBGHS-UHFFFAOYSA-L
XLogP2.59
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500594.78
LogP ≤ 52.59
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+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;dichloride
CID 87465225
2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride
CID 87466941
2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;(4-tert-butylphenyl)methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride
CID 87466653
benzene;2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;carbanide;1,9-dihydrofluoren-1-ide;methylidenezirconium;dihydrochloride
CID 87466571
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;dichloride
CID 87465741
2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;1-phenylpropylidenezirconium(2+);dichloride
CID 87466206
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299
2-tert-butyl-3-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 23124280
benzhydrylidenezirconium(2+);2-tert-butylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 18355742
2-tert-butyl-5-propylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;propan-2-ylidenezirconium(2+);dichloride
CID 87215480
bis(tert-butylbenzene);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)benzene;methylidenezirconium;dihydrochloride
CID 87466691
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 131728641

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride (CID 87465057) is 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride is CC1=[C-]C(C)C=C1C(C)(C)C.CCC(=[Zr+2])c1ccccc1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride?
The InChIKey is IZHDDLGOAKBGHS-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C11H17.C9H10.2ClH.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;1-2-6-9-7-4-3-5-8-9;;;/h1-5,7-8H,9H2;7-8H,1-5H3;3-5,7-8H,2H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride?
2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride has a molecular weight of 594.78 g/mol, XLogP of 2.59, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-3,5-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;1-phenylpropylidenezirconium(2+);dichloride is sourced from PubChem (CID 87465057), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).