bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride

C38H34Cl2F6SiZr-2 — CID 87466287

IUPACbis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
SMILESCC1=[C-]C(C)C=C1[Si](C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C15H8F6.C13H9.C10H17Si.2ClH.Zr/c16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;;;/h1-6,8-9H;1-5,7-8H,9H2;7-8H,1-5H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyYTZJGRPMKSNAIR-UHFFFAOYSA-L
MW794.89 g/mol
LogP5.10
Rot. Bonds3

About bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride

bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride (PubChem CID 87466287) has the molecular formula C38H34Cl2F6SiZr-2 and a molecular weight of 794.89 g/mol. Its IUPAC name is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride.

Molecular Properties

Compound Namebis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
PubChem CID87466287
Molecular FormulaC38H34Cl2F6SiZr-2
Molecular Weight794.89 g/mol
Exact Mass792.08
IUPAC Namebis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride
SMILESCC1=[C-]C(C)C=C1[Si](C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2
InChIInChI=1S/C15H8F6.C13H9.C10H17Si.2ClH.Zr/c16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;;;/h1-6,8-9H;1-5,7-8H,9H2;7-8H,1-5H3;2*1H;/q;2*-1;;;+2/p-2
InChIKeyYTZJGRPMKSNAIR-UHFFFAOYSA-L
XLogP5.10
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.89
LogP ≤ 55.10
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[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?
The IUPAC name of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride (CID 87466287) is bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride.
What is the SMILES notation for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?
The canonical SMILES for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride is CC1=[C-]C(C)C=C1[Si](C)(C)C.FC(F)(F)c1cccc(C(=[Zr+2])c2cccc(C(F)(F)F)c2)c1.[Cl-].[Cl-].[c-]1cccc2c1Cc1ccccc1-2.
What is the InChIKey of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?
The InChIKey is YTZJGRPMKSNAIR-UHFFFAOYSA-L. The full InChI is InChI=1S/C15H8F6.C13H9.C10H17Si.2ClH.Zr/c16-14(17,18)12-5-1-3-10(8-12)7-11-4-2-6-13(9-11)15(19,20)21;1-3-7-12-10(5-1)9-11-6-2-4-8-13(11)12;1-8-6-9(2)10(7-8)11(3,4)5;;;/h1-6,8-9H;1-5,7-8H,9H2;7-8H,1-5H3;2*1H;/q;2*-1;;;+2/p-2.
What are the key properties of bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride?
bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride has a molecular weight of 794.89 g/mol, XLogP of 5.10, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis[3-(trifluoromethyl)phenyl]methylidenezirconium(2+);1,9-dihydrofluoren-1-ide;(3,5-dimethylcyclopenta-1,4-dien-1-yl)-trimethylsilane;dichloride is sourced from PubChem (CID 87466287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).