cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

C42H54Cl2Zr-2 — CID 87140189

IUPACcyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[C-]1=CC(C23CC4CC(CC(C4)C2)C3)=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C15H19.C6H10.2ClH.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;1-2-4-14(3-1)15-8-11-5-12(9-15)7-13(6-11)10-15;1-2-4-6-5-3-1;;;/h7-10,12H,11H2,1-6H3;3-4,11-13H,1,5-10H2;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZUSQSONKWYBCQX-UHFFFAOYSA-L
MW721.02 g/mol
LogP5.22
Rot. Bonds1

About cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride

cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (PubChem CID 87140189) has the molecular formula C42H54Cl2Zr-2 and a molecular weight of 721.02 g/mol. Its IUPAC name is cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.

Molecular Properties

Compound Namecyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
PubChem CID87140189
Molecular FormulaC42H54Cl2Zr-2
Molecular Weight721.02 g/mol
Exact Mass718.27
IUPAC Namecyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[C-]1=CC(C23CC4CC(CC(C4)C2)C3)=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1
InChIInChI=1S/C21H25.C15H19.C6H10.2ClH.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;1-2-4-14(3-1)15-8-11-5-12(9-15)7-13(6-11)10-15;1-2-4-6-5-3-1;;;/h7-10,12H,11H2,1-6H3;3-4,11-13H,1,5-10H2;1-5H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyZUSQSONKWYBCQX-UHFFFAOYSA-L
XLogP5.22
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds1
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500721.02
LogP ≤ 55.22
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 cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The IUPAC name of cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride (CID 87140189) is cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride.
What is the SMILES notation for cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The canonical SMILES for cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[C-]1=CC(C23CC4CC(CC(C4)C2)C3)=CC1.[Cl-].[Cl-].[Zr+2]=C1CCCCC1.
What is the InChIKey of cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
The InChIKey is ZUSQSONKWYBCQX-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H19.C6H10.2ClH.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;1-2-4-14(3-1)15-8-11-5-12(9-15)7-13(6-11)10-15;1-2-4-6-5-3-1;;;/h7-10,12H,11H2,1-6H3;3-4,11-13H,1,5-10H2;1-5H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride?
cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride has a molecular weight of 721.02 g/mol, XLogP of 5.22, 1 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexylidenezirconium(2+);1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;dichloride is sourced from PubChem (CID 87140189), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).