benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C46H54Cl2Zr-2 — CID 87466093

IUPACbenzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C12H19.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-10-7-9(2)8-11(10)12(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1-10H;8-9H,6H2,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZBJWTYUAVVHURY-UHFFFAOYSA-L
MW769.07 g/mol
LogP6.21
Rot. Bonds3

About benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87466093) has the molecular formula C46H54Cl2Zr-2 and a molecular weight of 769.07 g/mol. Its IUPAC name is benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namebenzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID87466093
Molecular FormulaC46H54Cl2Zr-2
Molecular Weight769.07 g/mol
Exact Mass766.27
IUPAC Namebenzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1
InChIInChI=1S/C21H25.C13H10.C12H19.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-10-7-9(2)8-11(10)12(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1-10H;8-9H,6H2,1-5H3;2*1H;/q-1;;-1;;;+2/p-2
InChIKeyZBJWTYUAVVHURY-UHFFFAOYSA-L
XLogP6.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500769.07
LogP ≤ 56.21
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-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87466093) is benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1c[c-]c2c(c1)-c1cc(C(C)(C)C)ccc1C2.CCC1=[C-]C(C)C=C1C(C)(C)C.[Cl-].[Cl-].[Zr+2]=C(c1ccccc1)c1ccccc1.
What is the InChIKey of benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is ZBJWTYUAVVHURY-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C13H10.C12H19.2ClH.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;1-3-7-12(8-4-1)11-13-9-5-2-6-10-13;1-6-10-7-9(2)8-11(10)12(3,4)5;;;/h7,9-10,12-13H,11H2,1-6H3;1-10H;8-9H,6H2,1-5H3;2*1H;/q-1;;-1;;;+2/p-2.
What are the key properties of benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 769.07 g/mol, XLogP of 6.21, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for benzhydrylidenezirconium(2+);2-tert-butyl-3-ethyl-5-methylcyclopenta-1,3-diene;3,6-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87466093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).