dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+)

C34H36F6O2SiZr — CID 87776230

IUPACdimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESC[Si](C)(c1cc2c([cH-]1)CCCC2)c1cc2c([cH-]1)CCCC2.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
InChIInChI=1S/C20H26Si.2C7H5F3O.Zr/c1-21(2,19-11-15-7-3-4-8-16(15)12-19)20-13-17-9-5-6-10-18(17)14-20;2*8-7(9,10)5-1-3-6(11)4-2-5;/h11-14H,3-10H2,1-2H3;2*1-4,11H;/q-2;;;+2
InChIKeyMJUDNPIMFGGUNI-UHFFFAOYSA-N
MW709.96 g/mol
LogP8.52
Rot. Bonds2

About dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+)

dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (PubChem CID 87776230) has the molecular formula C34H36F6O2SiZr and a molecular weight of 709.96 g/mol. Its IUPAC name is dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+).

Molecular Properties

Compound Namedimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
PubChem CID87776230
Molecular FormulaC34H36F6O2SiZr
Molecular Weight709.96 g/mol
Exact Mass708.14
IUPAC Namedimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+)
SMILESC[Si](C)(c1cc2c([cH-]1)CCCC2)c1cc2c([cH-]1)CCCC2.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2]
InChIInChI=1S/C20H26Si.2C7H5F3O.Zr/c1-21(2,19-11-15-7-3-4-8-16(15)12-19)20-13-17-9-5-6-10-18(17)14-20;2*8-7(9,10)5-1-3-6(11)4-2-5;/h11-14H,3-10H2,1-2H3;2*1-4,11H;/q-2;;;+2
InChIKeyMJUDNPIMFGGUNI-UHFFFAOYSA-N
XLogP8.52
TPSA40.46 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500709.96
LogP ≤ 58.52
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 dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The IUPAC name of dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+) (CID 87776230) is dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+).
What is the SMILES notation for dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The canonical SMILES for dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is C[Si](C)(c1cc2c([cH-]1)CCCC2)c1cc2c([cH-]1)CCCC2.Oc1ccc(C(F)(F)F)cc1.Oc1ccc(C(F)(F)F)cc1.[Zr+2].
What is the InChIKey of dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
The InChIKey is MJUDNPIMFGGUNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26Si.2C7H5F3O.Zr/c1-21(2,19-11-15-7-3-4-8-16(15)12-19)20-13-17-9-5-6-10-18(17)14-20;2*8-7(9,10)5-1-3-6(11)4-2-5;/h11-14H,3-10H2,1-2H3;2*1-4,11H;/q-2;;;+2.
What are the key properties of dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+)?
dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+) has a molecular weight of 709.96 g/mol, XLogP of 8.52, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl-bis(4,5,6,7-tetrahydro-1H-inden-1-id-2-yl)silane;bis(4-(trifluoromethyl)phenol);zirconium(2+) is sourced from PubChem (CID 87776230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).