1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C18H18Cl2N4Zr — CID 87862675

IUPAC1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]CC(C)=C1C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cnnn3)cc2c1
InChIInChI=1S/C10H7N4.C8H11.2ClH.Zr/c1-2-4-9-6-10(5-8(9)3-1)14-7-11-12-13-14;1-6-4-5-7(2)8(6)3;;;/h1-7H;4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySJNBOIGLUUEMDB-UHFFFAOYSA-L
MW452.50 g/mol
LogP-1.98
Rot. Bonds1

About 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride

1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87862675) has the molecular formula C18H18Cl2N4Zr and a molecular weight of 452.50 g/mol. Its IUPAC name is 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87862675
Molecular FormulaC18H18Cl2N4Zr
Molecular Weight452.50 g/mol
Exact Mass450.00
IUPAC Name1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]CC(C)=C1C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cnnn3)cc2c1
InChIInChI=1S/C10H7N4.C8H11.2ClH.Zr/c1-2-4-9-6-10(5-8(9)3-1)14-7-11-12-13-14;1-6-4-5-7(2)8(6)3;;;/h1-7H;4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeySJNBOIGLUUEMDB-UHFFFAOYSA-L
XLogP-1.98
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500452.50
LogP ≤ 5-1.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87862675) is 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride is CC1=[C-]CC(C)=C1C.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cnnn3)cc2c1.
What is the InChIKey of 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is SJNBOIGLUUEMDB-UHFFFAOYSA-L. The full InChI is InChI=1S/C10H7N4.C8H11.2ClH.Zr/c1-2-4-9-6-10(5-8(9)3-1)14-7-11-12-13-14;1-6-4-5-7(2)8(6)3;;;/h1-7H;4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 452.50 g/mol, XLogP of -1.98, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-inden-1-id-2-yl)tetrazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87862675), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).