2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide

C40H56Zr — CID 173138303

IUPAC2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C13H21.C6H10.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-2-4-6-5-3-1;/h7-13H,1-6H3;9-10H,6-7H2,1-5H3;1-5H2;/q2*-1;;+2
InChIKeyJMLHLFDKHDEZNU-UHFFFAOYSA-N
MW628.11 g/mol
LogP12.11
Rot. Bonds2

About 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide

2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide (PubChem CID 173138303) has the molecular formula C40H56Zr and a molecular weight of 628.11 g/mol. Its IUPAC name is 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide.

Molecular Properties

Compound Name2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide
PubChem CID173138303
Molecular FormulaC40H56Zr
Molecular Weight628.11 g/mol
Exact Mass626.34
IUPAC Name2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C13H21.C6H10.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-2-4-6-5-3-1;/h7-13H,1-6H3;9-10H,6-7H2,1-5H3;1-5H2;/q2*-1;;+2
InChIKeyJMLHLFDKHDEZNU-UHFFFAOYSA-N
XLogP12.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500628.11
LogP ≤ 512.11
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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Frequently Asked Questions

What is the IUPAC name of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide?
The IUPAC name of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide (CID 173138303) is 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide.
What is the SMILES notation for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide?
The canonical SMILES for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Zr+2]=C1CCCCC1.
What is the InChIKey of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide?
The InChIKey is JMLHLFDKHDEZNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C13H21.C6H10.Zr/c1-20(2,3)16-9-7-14-11-15-8-10-17(21(4,5)6)13-19(15)18(14)12-16;1-6-10-8-11(7-2)12(9-10)13(3,4)5;1-2-4-6-5-3-1;/h7-13H,1-6H3;9-10H,6-7H2,1-5H3;1-5H2;/q2*-1;;+2.
What are the key properties of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide?
2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide has a molecular weight of 628.11 g/mol, XLogP of 12.11, 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-diethylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide is sourced from PubChem (CID 173138303), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).