2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride

C41H44Cl2Zr-2 — CID 87140697

IUPAC2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC(c2ccccc2)=C1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1
InChIInChI=1S/C21H25.C12H11.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;1-10-7-8-12(9-10)11-5-3-2-4-6-11;1-2-8-6-4-3-5-7-8;;;/h7-13H,1-6H3;2-6,8-10H,1H3;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKYSGZNAZCZLBOZ-UHFFFAOYSA-L
MW698.93 g/mol
LogP4.97
Rot. Bonds3

About 2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride

2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride (PubChem CID 87140697) has the molecular formula C41H44Cl2Zr-2 and a molecular weight of 698.93 g/mol. Its IUPAC name is 2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride.

Molecular Properties

Compound Name2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride
PubChem CID87140697
Molecular FormulaC41H44Cl2Zr-2
Molecular Weight698.93 g/mol
Exact Mass696.19
IUPAC Name2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride
SMILESCC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC(c2ccccc2)=C1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1
InChIInChI=1S/C21H25.C12H11.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;1-10-7-8-12(9-10)11-5-3-2-4-6-11;1-2-8-6-4-3-5-7-8;;;/h7-13H,1-6H3;2-6,8-10H,1H3;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2
InChIKeyKYSGZNAZCZLBOZ-UHFFFAOYSA-L
XLogP4.97
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500698.93
LogP ≤ 54.97
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;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride?
The IUPAC name of 2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride (CID 87140697) is 2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride.
What is the SMILES notation for 2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride?
The canonical SMILES for 2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride is CC(C)(C)c1ccc2c(c1)[cH-]c1cc(C(C)(C)C)ccc12.CC1[C-]=CC(c2ccccc2)=C1.[Cl-].[Cl-].[Zr+2]=CCc1ccccc1.
What is the InChIKey of 2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride?
The InChIKey is KYSGZNAZCZLBOZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H25.C12H11.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;1-10-7-8-12(9-10)11-5-3-2-4-6-11;1-2-8-6-4-3-5-7-8;;;/h7-13H,1-6H3;2-6,8-10H,1H3;1,3-7H,2H2;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of 2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride?
2,7-ditert-butyl-9H-fluoren-9-ide;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride has a molecular weight of 698.93 g/mol, XLogP of 4.97, 3 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;(3-methylcyclopenta-1,4-dien-1-yl)benzene;2-phenylethylidenezirconium(2+);dichloride is sourced from PubChem (CID 87140697), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).