bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride

C70H77Cl2F3SiZr-2 — CID 159472412

IUPACbis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.[C-]1=c2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=CC1=CC12CCC(CC1)C2.[C-]1=c2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=CC1=CC12CCC(CC1)C2.[Cl-].[Cl-]
InChIInChI=1S/2C33H35.C4H7F3Si.2ClH.Zr/c2*1-2-28-15-26(18-32-10-8-22(17-32)9-11-32)16-31(28)30(3-1)27-4-6-29(7-5-27)33-19-23-12-24(20-33)14-25(13-23)21-33;1-8-3-2-4(5,6)7;;;/h2*1-7,16,18,22-25H,8-14,17,19-21H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJSBQBSDVYBRHSZ-UHFFFAOYSA-L
MW1165.60 g/mol
LogP9.67
Rot. Bonds8

About bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride

bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (PubChem CID 159472412) has the molecular formula C70H77Cl2F3SiZr-2 and a molecular weight of 1165.60 g/mol. Its IUPAC name is bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.

Molecular Properties

Compound Namebis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
PubChem CID159472412
Molecular FormulaC70H77Cl2F3SiZr-2
Molecular Weight1165.60 g/mol
Exact Mass1162.42
IUPAC Namebis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride
SMILESC[Si](=[Zr+2])CCC(F)(F)F.[C-]1=c2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=CC1=CC12CCC(CC1)C2.[C-]1=c2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=CC1=CC12CCC(CC1)C2.[Cl-].[Cl-]
InChIInChI=1S/2C33H35.C4H7F3Si.2ClH.Zr/c2*1-2-28-15-26(18-32-10-8-22(17-32)9-11-32)16-31(28)30(3-1)27-4-6-29(7-5-27)33-19-23-12-24(20-33)14-25(13-23)21-33;1-8-3-2-4(5,6)7;;;/h2*1-7,16,18,22-25H,8-14,17,19-21H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyJSBQBSDVYBRHSZ-UHFFFAOYSA-L
XLogP9.67
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds8
Heavy Atoms77
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001165.60
LogP ≤ 59.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The IUPAC name of bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride (CID 159472412) is bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride.
What is the SMILES notation for bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The canonical SMILES for bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is C[Si](=[Zr+2])CCC(F)(F)F.[C-]1=c2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=CC1=CC12CCC(CC1)C2.[C-]1=c2cccc(-c3ccc(C45CC6CC(CC(C6)C4)C5)cc3)c2=CC1=CC12CCC(CC1)C2.[Cl-].[Cl-].
What is the InChIKey of bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
The InChIKey is JSBQBSDVYBRHSZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C33H35.C4H7F3Si.2ClH.Zr/c2*1-2-28-15-26(18-32-10-8-22(17-32)9-11-32)16-31(28)30(3-1)27-4-6-29(7-5-27)33-19-23-12-24(20-33)14-25(13-23)21-33;1-8-3-2-4(5,6)7;;;/h2*1-7,16,18,22-25H,8-14,17,19-21H2;2-3H2,1H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride?
bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride has a molecular weight of 1165.60 g/mol, XLogP of 9.67, 8 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-[4-[2-(1-bicyclo[2.2.1]heptanylmethylidene)-1H-inden-1-id-4-yl]phenyl]adamantane);[methyl(3,3,3-trifluoropropyl)silylidene]zirconium(2+);dichloride is sourced from PubChem (CID 159472412), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).