benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride

C41H44Cl2Zr-2 — CID 87109698

IUPACbenzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C7H9.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;;;/h7-13H,1-6H3;1-10H;5-6H,2-3H2,1H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWHOFKMGKNVRGDS-UHFFFAOYSA-L
MW698.93 g/mol
LogP5.20
Rot. Bonds3

About benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride

benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride (PubChem CID 87109698) has the molecular formula C41H44Cl2Zr-2 and a molecular weight of 698.93 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride
PubChem CID87109698
Molecular FormulaC41H44Cl2Zr-2
Molecular Weight698.93 g/mol
Exact Mass696.19
IUPAC Namebenzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C7H9.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;;;/h7-13H,1-6H3;1-10H;5-6H,2-3H2,1H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyWHOFKMGKNVRGDS-UHFFFAOYSA-L
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500698.93
LogP ≤ 55.20
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 benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride (CID 87109698) is benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CCC1=CC[C-]=C1.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride?
The InChIKey is WHOFKMGKNVRGDS-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H10.C7H9.2ClH.Zr/c1-20(2,3)16-7-9-18-14(12-16)11-15-13-17(21(4,5)6)8-10-19(15)18;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-2-7-5-3-4-6-7;;;/h7-13H,1-6H3;1-10H;5-6H,2-3H2,1H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride?
benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride has a molecular weight of 698.93 g/mol, XLogP of 5.20, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2,7-ditert-butyl-9H-fluoren-9-ide;2-ethylcyclopenta-1,3-diene;dichloride is sourced from PubChem (CID 87109698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).