hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride

C41H46Cl2Hf — CID 87960910

IUPAChafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride
SMILESCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.Cl.Cl.[CH2-]C[CH2-].[Hf+4]
InChIInChI=1S/2C19H19.C3H6.2ClH.Hf/c2*1-3-5-15-12-17-6-4-7-18(19(17)13-15)16-10-8-14(2)9-11-16;1-3-2;;;/h2*4,6-13H,3,5H2,1-2H3;1-3H2;2*1H;/q2*-1;-2;;;+4
InChIKeyKDKHRHGHJNSMCS-UHFFFAOYSA-N
MW788.22 g/mol
LogP12.86
Rot. Bonds6

About hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride

hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride (PubChem CID 87960910) has the molecular formula C41H46Cl2Hf and a molecular weight of 788.22 g/mol. Its IUPAC name is hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride.

Molecular Properties

Compound Namehafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride
PubChem CID87960910
Molecular FormulaC41H46Cl2Hf
Molecular Weight788.22 g/mol
Exact Mass788.24
IUPAC Namehafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride
SMILESCCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.Cl.Cl.[CH2-]C[CH2-].[Hf+4]
InChIInChI=1S/2C19H19.C3H6.2ClH.Hf/c2*1-3-5-15-12-17-6-4-7-18(19(17)13-15)16-10-8-14(2)9-11-16;1-3-2;;;/h2*4,6-13H,3,5H2,1-2H3;1-3H2;2*1H;/q2*-1;-2;;;+4
InChIKeyKDKHRHGHJNSMCS-UHFFFAOYSA-N
XLogP12.86
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500788.22
LogP ≤ 512.86
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

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bis(2-ethyl-4-(4-methylphenyl)-1H-inden-1-ide);methylidenetitanium(2+)
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bis(2-butyl-4-(4-propylphenyl)-1H-inden-1-ide);ethane-1,2-diol;zirconium(2+)
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dichloro(dimethylgermylidene)zirconium;bis(2-propyl-4-[4-(trifluoromethyl)phenyl]-1H-inden-1-ide)
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CID 87508406
methylidenezirconium(2+);bis(1-(2-propyl-1H-inden-1-id-4-yl)naphthalene)
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CID 22507980
CID 22507980
4-(4-tert-butylphenyl)-2-ethyl-1H-inden-1-ide;zirconium;dihydrochloride
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Frequently Asked Questions

What is the IUPAC name of hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride?
The IUPAC name of hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride (CID 87960910) is hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride.
What is the SMILES notation for hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride?
The canonical SMILES for hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride is CCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.CCCc1cc2c(-c3ccc(C)cc3)cccc2[cH-]1.Cl.Cl.[CH2-]C[CH2-].[Hf+4].
What is the InChIKey of hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride?
The InChIKey is KDKHRHGHJNSMCS-UHFFFAOYSA-N. The full InChI is InChI=1S/2C19H19.C3H6.2ClH.Hf/c2*1-3-5-15-12-17-6-4-7-18(19(17)13-15)16-10-8-14(2)9-11-16;1-3-2;;;/h2*4,6-13H,3,5H2,1-2H3;1-3H2;2*1H;/q2*-1;-2;;;+4.
What are the key properties of hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride?
hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride has a molecular weight of 788.22 g/mol, XLogP of 12.86, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hafnium(4+);bis(4-(4-methylphenyl)-2-propyl-1H-inden-1-ide);propane;dihydrochloride is sourced from PubChem (CID 87960910), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).