2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride

C40H52Cl2Zr-2 — CID 87694193

IUPAC2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C18H25.CH2.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;;;;/h7-13H,1-6H3;4,12,14-16H,5-11H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFXQKRSMAGJMGJA-UHFFFAOYSA-L
MW694.99 g/mol
LogP5.20
Rot. Bonds2

About 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride

2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride (PubChem CID 87694193) has the molecular formula C40H52Cl2Zr-2 and a molecular weight of 694.99 g/mol. Its IUPAC name is 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride
PubChem CID87694193
Molecular FormulaC40H52Cl2Zr-2
Molecular Weight694.99 g/mol
Exact Mass692.25
IUPAC Name2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride
SMILESC=[Zr+2].CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.[Cl-].[Cl-]
InChIInChI=1S/C21H25.C18H25.CH2.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;;;;/h7-13H,1-6H3;4,12,14-16H,5-11H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyFXQKRSMAGJMGJA-UHFFFAOYSA-L
XLogP5.20
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500694.99
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 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride?
The IUPAC name of 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride (CID 87694193) is 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride.
What is the SMILES notation for 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride?
The canonical SMILES for 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride is C=[Zr+2].CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1=[C-]C(C)C=C1CC12CC3CC(CC(C3)C1)C2.[Cl-].[Cl-].
What is the InChIKey of 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride?
The InChIKey is FXQKRSMAGJMGJA-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C18H25.CH2.2ClH.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;1-12-3-13(2)17(4-12)11-18-8-14-5-15(9-18)7-16(6-14)10-18;;;;/h7-13H,1-6H3;4,12,14-16H,5-11H2,1-2H3;1H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride?
2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride has a molecular weight of 694.99 g/mol, XLogP of 5.20, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 2,7-ditert-butyl-9H-fluoren-9-ide;1-[(3,5-dimethylcyclopenta-1,4-dien-1-yl)methyl]adamantane;methylidenezirconium(2+);dichloride is sourced from PubChem (CID 87694193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).