bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride

C20H14Cl2N8Zr — CID 87863064

IUPACbis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3ncnn3)cc2c1.c1ccc2[cH-]c(-n3ncnn3)cc2c1
InChIInChI=1S/2C10H7N4.2ClH.Zr/c2*1-2-4-9-6-10(5-8(9)3-1)14-12-7-11-13-14;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyYEVDZSSLYUGUQM-UHFFFAOYSA-L
MW528.52 g/mol
LogP-2.93
Rot. Bonds2

About bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride

bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride (PubChem CID 87863064) has the molecular formula C20H14Cl2N8Zr and a molecular weight of 528.52 g/mol. Its IUPAC name is bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride
PubChem CID87863064
Molecular FormulaC20H14Cl2N8Zr
Molecular Weight528.52 g/mol
Exact Mass525.98
IUPAC Namebis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3ncnn3)cc2c1.c1ccc2[cH-]c(-n3ncnn3)cc2c1
InChIInChI=1S/2C10H7N4.2ClH.Zr/c2*1-2-4-9-6-10(5-8(9)3-1)14-12-7-11-13-14;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2
InChIKeyYEVDZSSLYUGUQM-UHFFFAOYSA-L
XLogP-2.93
TPSA87.20 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500528.52
LogP ≤ 5-2.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1H-inden-1-ide;2-(1H-inden-1-id-2-yl)tetrazole;zirconium(4+);dichloride
CID 87863650
bis(1-(1H-inden-1-id-2-yl)tetrazole);titanium(4+);dichloride
CID 87862766
bis(10-(1H-inden-1-id-2-yl)phenothiazine);zirconium(4+);dichloride
CID 87863569
ethane;2-methyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 157150414
bis(2-methyl-1H-inden-1-ide);[methyl(trimethylsilyl)silylidene]zirconium(2+);dichloride
CID 161478102
1-(1H-inden-1-id-2-yl)tetrazole;1,2,3,5-tetramethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 157468441
cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)tetrazole
CID 154434312
1-(1H-inden-1-id-2-yl)pyrazole;2-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 87863300
bis(2-methyl-1H-inden-1-ide);trimethyl(methylsilyl)silane;zirconium(4+);dichloride
CID 159743008
diethylphosphane;2-methyl-1H-inden-1-ide;zirconium(4+);trichloride
CID 158338912
CID 157447863
CID 157447863
cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride
CID 87863085

Frequently Asked Questions

What is the IUPAC name of bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride?
The IUPAC name of bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride (CID 87863064) is bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride?
The canonical SMILES for bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3ncnn3)cc2c1.c1ccc2[cH-]c(-n3ncnn3)cc2c1.
What is the InChIKey of bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride?
The InChIKey is YEVDZSSLYUGUQM-UHFFFAOYSA-L. The full InChI is InChI=1S/2C10H7N4.2ClH.Zr/c2*1-2-4-9-6-10(5-8(9)3-1)14-12-7-11-13-14;;;/h2*1-7H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride?
bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride has a molecular weight of 528.52 g/mol, XLogP of -2.93, 2 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(1H-inden-1-id-2-yl)tetrazole);zirconium(4+);dichloride is sourced from PubChem (CID 87863064), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).