2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride

C31H38Cl2Zr-2 — CID 159339580

IUPAC2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride
SMILESCCc1[cH-]c(C)cc1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C12H19.C6H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-2-4-6-5-3-1;;;/h1-5,7-8H,9H2;7-8H,6H2,1-5H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQVLAXFGHWSMUQN-UHFFFAOYSA-L
MW572.78 g/mol
LogP2.31
Rot. Bonds1

About 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride

2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 159339580) has the molecular formula C31H38Cl2Zr-2 and a molecular weight of 572.78 g/mol. Its IUPAC name is 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Name2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride
PubChem CID159339580
Molecular FormulaC31H38Cl2Zr-2
Molecular Weight572.78 g/mol
Exact Mass570.14
IUPAC Name2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride
SMILESCCc1[cH-]c(C)cc1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C13H9.C12H19.C6H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-2-4-6-5-3-1;;;/h1-5,7-8H,9H2;7-8H,6H2,1-5H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQVLAXFGHWSMUQN-UHFFFAOYSA-L
XLogP2.31
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.78
LogP ≤ 52.31
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;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
2-tert-butyl-1,4-dimethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;methylidenezirconium(2+);dichloride
CID 158676153
cyclohexylidenezirconium(2+);cyclopenta-1,4-dien-1-yl(trimethyl)silane;1,9-dihydrofluoren-1-ide;dichloride
CID 158868460
bis(1,9-dihydrofluoren-1-ide);dimethylgermylidenezirconium(2+);dichloride
CID 159771388
benzhydrylidenezirconium(2+);3-tert-butyl-1-methylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 157284299
1,9-dihydrofluoren-1-ide;(2,4-dimethylcyclopenta-1,4-dien-1-yl)benzene;zirconium(4+);dichloride
CID 172785188
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);zirconium(3+);trichloride
CID 157229521
1,9-dihydrofluoren-1-ide;vanadium(4+);trichloride
CID 173274804
benzhydrylidenezirconium(2+);3-tert-butyl-1-ethylcyclopenta-1,3-diene;1,9-dihydrofluoren-1-ide;dichloride
CID 131728641
3-tert-butyl-1-methylcyclopenta-1,3-diene;2,2-dichloropropane;1,9-dihydrofluoren-1-ide;zirconium(2+)
CID 159674222

Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride (CID 159339580) is 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride is CCc1[cH-]c(C)cc1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is QVLAXFGHWSMUQN-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H9.C12H19.C6H10.2ClH.Zr/c1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-6-10-7-9(2)8-11(10)12(3,4)5;1-2-4-6-5-3-1;;;/h1-5,7-8H,9H2;7-8H,6H2,1-5H3;1-5H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride?
2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 572.78 g/mol, XLogP of 2.31, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butyl-1-ethyl-4-methylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 159339580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).