bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride

C38H26Cl2F12Zr — CID 87917419

IUPACbis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride
SMILESCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2[cH-]1.CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C19H13F6.2ClH.Zr/c2*1-2-11-6-12-4-3-5-16(17(12)7-11)13-8-14(18(20,21)22)10-15(9-13)19(23,24)25;;;/h2*3-10H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySGIQCMSEXJAWFK-UHFFFAOYSA-L
MW872.73 g/mol
LogP7.66
Rot. Bonds4

About bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride

bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride (PubChem CID 87917419) has the molecular formula C38H26Cl2F12Zr and a molecular weight of 872.73 g/mol. Its IUPAC name is bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride
PubChem CID87917419
Molecular FormulaC38H26Cl2F12Zr
Molecular Weight872.73 g/mol
Exact Mass870.03
IUPAC Namebis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride
SMILESCCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2[cH-]1.CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C19H13F6.2ClH.Zr/c2*1-2-11-6-12-4-3-5-16(17(12)7-11)13-8-14(18(20,21)22)10-15(9-13)19(23,24)25;;;/h2*3-10H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySGIQCMSEXJAWFK-UHFFFAOYSA-L
XLogP7.66
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500872.73
LogP ≤ 57.66
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
CID 173313790
CID 173313790
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
CID 87879331
dichloro(dimethylsilylidene)zirconium;bis(2-ethyl-4-[2,4,6-tris(trifluoromethyl)phenyl]-1H-inden-1-ide)
CID 154443014
tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);bis(zirconium(2+));difluoride
CID 18365664
tris(2-ethyl-4-phenyl-1H-inden-1-ide);tris(zirconium(2+));trifluoride
CID 18365661
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);propan-2-ylidenezirconium(2+);dichloride
CID 87996535
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-1H-inden-1-ide;zirconium(4+);dichloride
CID 22990524
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;dichlorozirconium
CID 152758320
4-[3,5-bis(trifluoromethyl)phenyl]-2,5-diethyl-1H-inden-1-ide;dichlorozirconium
CID 87884053
bis(4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide);carbanide;ethylidenezirconium(2+);dichloride
CID 87996054
CID 173107318
CID 173107318

Frequently Asked Questions

What is the IUPAC name of bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride?
The IUPAC name of bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride (CID 87917419) is bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride.
What is the SMILES notation for bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride?
The canonical SMILES for bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride is CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2[cH-]1.CCc1cc2c(-c3cc(C(F)(F)F)cc(C(F)(F)F)c3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride?
The InChIKey is SGIQCMSEXJAWFK-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H13F6.2ClH.Zr/c2*1-2-11-6-12-4-3-5-16(17(12)7-11)13-8-14(18(20,21)22)10-15(9-13)19(23,24)25;;;/h2*3-10H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride?
bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride has a molecular weight of 872.73 g/mol, XLogP of 7.66, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-[3,5-bis(trifluoromethyl)phenyl]-2-ethyl-1H-inden-1-ide);zirconium(4+);dichloride is sourced from PubChem (CID 87917419), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).