bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium

C50H40Cl2F12O2SiZr-2 — CID 87358857

IUPACbis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1cc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)oc1C.Cc1cc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)oc1C
InChIInChI=1S/2C24H17F6O.C2H6Si.2ClH.Zr/c2*1-12-4-5-15-7-16(21-6-13(2)14(3)31-21)10-20(15)22(12)17-8-18(23(25,26)27)11-19(9-17)24(28,29)30;1-3-2;;;/h2*4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDXJNOPPCKABVFZ-UHFFFAOYSA-L
MW1091.06 g/mol
LogP19.06
Rot. Bonds4

About bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium

bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium (PubChem CID 87358857) has the molecular formula C50H40Cl2F12O2SiZr-2 and a molecular weight of 1091.06 g/mol. Its IUPAC name is bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium.

Molecular Properties

Compound Namebis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium
PubChem CID87358857
Molecular FormulaC50H40Cl2F12O2SiZr-2
Molecular Weight1091.06 g/mol
Exact Mass1088.10
IUPAC Namebis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium
SMILESC[Si](C)=[Zr](Cl)Cl.Cc1cc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)oc1C.Cc1cc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)oc1C
InChIInChI=1S/2C24H17F6O.C2H6Si.2ClH.Zr/c2*1-12-4-5-15-7-16(21-6-13(2)14(3)31-21)10-20(15)22(12)17-8-18(23(25,26)27)11-19(9-17)24(28,29)30;1-3-2;;;/h2*4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2
InChIKeyDXJNOPPCKABVFZ-UHFFFAOYSA-L
XLogP19.06
TPSA26.28 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001091.06
LogP ≤ 519.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium?
The IUPAC name of bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium (CID 87358857) is bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium.
What is the SMILES notation for bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium?
The canonical SMILES for bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium is C[Si](C)=[Zr](Cl)Cl.Cc1cc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)oc1C.Cc1cc(-c2cc3c(-c4cc(C(F)(F)F)cc(C(F)(F)F)c4)c(C)ccc3[cH-]2)oc1C.
What is the InChIKey of bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium?
The InChIKey is DXJNOPPCKABVFZ-UHFFFAOYSA-L. The full InChI is InChI=1S/2C24H17F6O.C2H6Si.2ClH.Zr/c2*1-12-4-5-15-7-16(21-6-13(2)14(3)31-21)10-20(15)22(12)17-8-18(23(25,26)27)11-19(9-17)24(28,29)30;1-3-2;;;/h2*4-11H,1-3H3;1-2H3;2*1H;/q2*-1;;;;+2/p-2.
What are the key properties of bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium?
bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium has a molecular weight of 1091.06 g/mol, XLogP of 19.06, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(5-[4-[3,5-bis(trifluoromethyl)phenyl]-5-methyl-1H-inden-1-id-2-yl]-2,3-dimethylfuran);dichloro(dimethylsilylidene)zirconium is sourced from PubChem (CID 87358857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).