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

C45H54Cl2Zr-2 — CID 87465211

IUPAC2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1cccc2ccccc12
InChIInChI=1S/C21H25.C13H21.C11H8.2ClH.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;1-9-5-4-7-10-6-2-3-8-11(9)10;;;/h7-13H,1-6H3;9-10H,6-7H2,1-5H3;1-8H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQRSANBZGOTXCEJ-UHFFFAOYSA-L
MW757.06 g/mol
LogP6.99
Rot. Bonds3

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

2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride (PubChem CID 87465211) has the molecular formula C45H54Cl2Zr-2 and a molecular weight of 757.06 g/mol. Its IUPAC name is 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride
PubChem CID87465211
Molecular FormulaC45H54Cl2Zr-2
Molecular Weight757.06 g/mol
Exact Mass754.27
IUPAC Name2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1cccc2ccccc12
InChIInChI=1S/C21H25.C13H21.C11H8.2ClH.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;1-9-5-4-7-10-6-2-3-8-11(9)10;;;/h7-13H,1-6H3;9-10H,6-7H2,1-5H3;1-8H;2*1H;/q2*-1;;;;+2/p-2
InChIKeyQRSANBZGOTXCEJ-UHFFFAOYSA-L
XLogP6.99
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500757.06
LogP ≤ 56.99
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;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride?
The IUPAC name of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride (CID 87465211) is 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride.
What is the SMILES notation for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride?
The canonical SMILES for 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride is CC(C)(C)c1ccc2[cH-]c3ccc(C(C)(C)C)cc3c2c1.CCC1=[C-]C(CC)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=Cc1cccc2ccccc12.
What is the InChIKey of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride?
The InChIKey is QRSANBZGOTXCEJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H21.C11H8.2ClH.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;1-9-5-4-7-10-6-2-3-8-11(9)10;;;/h7-13H,1-6H3;9-10H,6-7H2,1-5H3;1-8H;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride?
2-tert-butyl-3,5-diethylcyclopenta-1,3-diene;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride has a molecular weight of 757.06 g/mol, XLogP of 6.99, 3 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;3,6-ditert-butyl-9H-fluoren-9-ide;naphthalen-1-ylmethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87465211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).