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

C44H52Cl2Zr-2 — CID 160957007

IUPAC1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1.c1cc(C23CC4CC(CC(C4)C2)C3)c[cH-]1
InChIInChI=1S/C21H25.C15H19.C8H8.2ClH.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;1-2-8-6-4-3-5-7-8;;;/h7-10,12H,11H2,1-6H3;1-4,11-13H,5-10H2;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCDBOILVYYCDBBX-UHFFFAOYSA-L
MW743.03 g/mol
LogP5.11
Rot. Bonds3

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

1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride (PubChem CID 160957007) has the molecular formula C44H52Cl2Zr-2 and a molecular weight of 743.03 g/mol. Its IUPAC name is 1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride
PubChem CID160957007
Molecular FormulaC44H52Cl2Zr-2
Molecular Weight743.03 g/mol
Exact Mass740.25
IUPAC Name1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1.c1cc(C23CC4CC(CC(C4)C2)C3)c[cH-]1
InChIInChI=1S/C21H25.C15H19.C8H8.2ClH.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;1-2-8-6-4-3-5-7-8;;;/h7-10,12H,11H2,1-6H3;1-4,11-13H,5-10H2;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyCDBOILVYYCDBBX-UHFFFAOYSA-L
XLogP5.11
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500743.03
LogP ≤ 55.11
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 1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?
The IUPAC name of 1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride (CID 160957007) is 1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride.
What is the SMILES notation for 1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?
The canonical SMILES for 1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride is CC(C)(C)c1[c-]c2c(cc1)-c1ccc(C(C)(C)C)cc1C2.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1.c1cc(C23CC4CC(CC(C4)C2)C3)c[cH-]1.
What is the InChIKey of 1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?
The InChIKey is CDBOILVYYCDBBX-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C15H19.C8H8.2ClH.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;1-2-8-6-4-3-5-7-8;;;/h7-10,12H,11H2,1-6H3;1-4,11-13H,5-10H2;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride?
1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride has a molecular weight of 743.03 g/mol, XLogP of 5.11, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclopenta-1,4-dien-1-yladamantane;2,7-ditert-butyl-1,9-dihydrofluoren-1-ide;2-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 160957007), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).