bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)

C38H36F6O2SiZr — CID 87775588

IUPACbis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESCCc1[cH-]c2ccccc2c1[Si](C)(C)c1c(CC)[cH-]c2ccccc12.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
InChIInChI=1S/C24H26Si.2C7H5F3O.Zr/c1-5-17-15-19-11-7-9-13-21(19)23(17)25(3,4)24-18(6-2)16-20-12-8-10-14-22(20)24;2*8-7(9,10)5-1-3-6(11)4-2-5;/h7-16H,5-6H2,1-4H3;2*1-4,11H;/q-2;;;+2
InChIKeyBWRGHGIJCGEPMP-UHFFFAOYSA-N
MW758.00 g/mol
LogP10.20
Rot. Bonds4

About bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)

bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 87775588) has the molecular formula C38H36F6O2SiZr and a molecular weight of 758.00 g/mol. Its IUPAC name is bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namebis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID87775588
Molecular FormulaC38H36F6O2SiZr
Molecular Weight758.00 g/mol
Exact Mass756.14
IUPAC Namebis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESCCc1[cH-]c2ccccc2c1[Si](C)(C)c1c(CC)[cH-]c2ccccc12.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
InChIInChI=1S/C24H26Si.2C7H5F3O.Zr/c1-5-17-15-19-11-7-9-13-21(19)23(17)25(3,4)24-18(6-2)16-20-12-8-10-14-22(20)24;2*8-7(9,10)5-1-3-6(11)4-2-5;/h7-16H,5-6H2,1-4H3;2*1-4,11H;/q-2;;;+2
InChIKeyBWRGHGIJCGEPMP-UHFFFAOYSA-N
XLogP10.20
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500758.00
LogP ≤ 510.20
H-Bond Donors ≤ 52
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(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (CID 87775588) is bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is CCc1[cH-]c2ccccc2c1[Si](C)(C)c1c(CC)[cH-]c2ccccc12.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].
What is the InChIKey of bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is BWRGHGIJCGEPMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H26Si.2C7H5F3O.Zr/c1-5-17-15-19-11-7-9-13-21(19)23(17)25(3,4)24-18(6-2)16-20-12-8-10-14-22(20)24;2*8-7(9,10)5-1-3-6(11)4-2-5;/h7-16H,5-6H2,1-4H3;2*1-4,11H;/q-2;;;+2.
What are the key properties of bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 758.00 g/mol, XLogP of 10.20, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-ethyl-3H-inden-3-id-1-yl)-dimethylsilane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 87775588), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).