hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride

C41H40Cl2F6Hf — CID 87961134

IUPAChafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride
SMILESCC(C)c1cc2c(-c3ccc(C(F)(F)F)cc3)cccc2[cH-]1.CC(C)c1cc2c(-c3ccc(C(F)(F)F)cc3)cccc2[cH-]1.Cl.Cl.[CH2-]C[CH2-].[Hf+4]
InChIInChI=1S/2C19H16F3.C3H6.2ClH.Hf/c2*1-12(2)15-10-14-4-3-5-17(18(14)11-15)13-6-8-16(9-7-13)19(20,21)22;1-3-2;;;/h2*3-12H,1-2H3;1-3H2;2*1H;/q2*-1;-2;;;+4
InChIKeyHDVXXXIEUSLCNC-UHFFFAOYSA-N
MW896.15 g/mol
LogP14.62
Rot. Bonds4

About hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride

hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride (PubChem CID 87961134) has the molecular formula C41H40Cl2F6Hf and a molecular weight of 896.15 g/mol. Its IUPAC name is hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride.

Molecular Properties

Compound Namehafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride
PubChem CID87961134
Molecular FormulaC41H40Cl2F6Hf
Molecular Weight896.15 g/mol
Exact Mass896.19
IUPAC Namehafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride
SMILESCC(C)c1cc2c(-c3ccc(C(F)(F)F)cc3)cccc2[cH-]1.CC(C)c1cc2c(-c3ccc(C(F)(F)F)cc3)cccc2[cH-]1.Cl.Cl.[CH2-]C[CH2-].[Hf+4]
InChIInChI=1S/2C19H16F3.C3H6.2ClH.Hf/c2*1-12(2)15-10-14-4-3-5-17(18(14)11-15)13-6-8-16(9-7-13)19(20,21)22;1-3-2;;;/h2*3-12H,1-2H3;1-3H2;2*1H;/q2*-1;-2;;;+4
InChIKeyHDVXXXIEUSLCNC-UHFFFAOYSA-N
XLogP14.62
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500896.15
LogP ≤ 514.62
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

CID 87508781
CID 87508781
CID 87633332
CID 87633332
4-(4-tert-butylphenyl)-2,7-dimethyl-1H-inden-1-ide;4-(4-tert-butylphenyl)-2-propan-2-yl-1H-inden-1-ide;carbanide;methylidenezirconium;dihydrochloride
CID 87188187
CID 87188626
CID 87188626
CID 173103967
CID 173103967
dichloro(dimethylsilylidene)hafnium;bis(2-methyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide)
CID 173305049
CID 173187176
CID 173187176
CID 87631904
CID 87631904
CID 173104105
CID 173104105
dichlorozirconium;4-(2-phenylphenyl)-2-propan-2-yl-1H-inden-1-ide
CID 87824056
CID 87188345
CID 87188345
CID 87188427
CID 87188427

Frequently Asked Questions

What is the IUPAC name of hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride?
The IUPAC name of hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride (CID 87961134) is hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride.
What is the SMILES notation for hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride?
The canonical SMILES for hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride is CC(C)c1cc2c(-c3ccc(C(F)(F)F)cc3)cccc2[cH-]1.CC(C)c1cc2c(-c3ccc(C(F)(F)F)cc3)cccc2[cH-]1.Cl.Cl.[CH2-]C[CH2-].[Hf+4].
What is the InChIKey of hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride?
The InChIKey is HDVXXXIEUSLCNC-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H16F3.C3H6.2ClH.Hf/c2*1-12(2)15-10-14-4-3-5-17(18(14)11-15)13-6-8-16(9-7-13)19(20,21)22;1-3-2;;;/h2*3-12H,1-2H3;1-3H2;2*1H;/q2*-1;-2;;;+4.
What are the key properties of hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride?
hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride has a molecular weight of 896.15 g/mol, XLogP of 14.62, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);propane;bis(2-propan-2-yl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide);dihydrochloride is sourced from PubChem (CID 87961134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).