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

C36H48Zr — CID 173080010

IUPAC2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C9H13.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;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;/h7-13H,1-6H3;6-7H,4H2,1-3H3;1-5H2;/q2*-1;;+2
InChIKeyQGEWQAPLTHDJQO-UHFFFAOYSA-N
MW572.00 g/mol
LogP10.70
Rot. Bonds

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

2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide (PubChem CID 173080010) has the molecular formula C36H48Zr and a molecular weight of 572.00 g/mol. Its IUPAC name is 2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide.

Molecular Properties

Compound Name2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide
PubChem CID173080010
Molecular FormulaC36H48Zr
Molecular Weight572.00 g/mol
Exact Mass570.28
IUPAC Name2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide
SMILESCC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C9H13.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;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;/h7-13H,1-6H3;6-7H,4H2,1-3H3;1-5H2;/q2*-1;;+2
InChIKeyQGEWQAPLTHDJQO-UHFFFAOYSA-N
XLogP10.70
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500572.00
LogP ≤ 510.70
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-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide?
The IUPAC name of 2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide (CID 173080010) is 2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide.
What is the SMILES notation for 2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide?
The canonical SMILES for 2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide is CC(C)(C)C1=CC[C-]=C1.CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.[Zr+2]=C1CCCCC1.
What is the InChIKey of 2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide?
The InChIKey is QGEWQAPLTHDJQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25.C9H13.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;1-9(2,3)8-6-4-5-7-8;1-2-4-6-5-3-1;/h7-13H,1-6H3;6-7H,4H2,1-3H3;1-5H2;/q2*-1;;+2.
What are the key properties of 2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide?
2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide has a molecular weight of 572.00 g/mol, XLogP of 10.70, 0 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2-tert-butylcyclopenta-1,3-diene;cyclohexylidenezirconium(2+);3,6-ditert-butyl-9H-fluoren-9-ide is sourced from PubChem (CID 173080010), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).