4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

C21H23Cl2N3Zr — CID 87862813

IUPAC4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)cc[c-]2-n1cnnc1
InChIInChI=1S/C11H8N3.C10H15.2ClH.Zr/c1-2-4-10-9(3-1)5-6-11(10)14-7-12-13-8-14;1-7-6-10(4,5)9(3)8(7)2;;;/h1-8H;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyRUTHALWNYQSTKV-UHFFFAOYSA-L
MW479.57 g/mol
LogP-0.74
Rot. Bonds1

About 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride

4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 87862813) has the molecular formula C21H23Cl2N3Zr and a molecular weight of 479.57 g/mol. Its IUPAC name is 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID87862813
Molecular FormulaC21H23Cl2N3Zr
Molecular Weight479.57 g/mol
Exact Mass477.03
IUPAC Name4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESCC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)cc[c-]2-n1cnnc1
InChIInChI=1S/C11H8N3.C10H15.2ClH.Zr/c1-2-4-10-9(3-1)5-6-11(10)14-7-12-13-8-14;1-7-6-10(4,5)9(3)8(7)2;;;/h1-8H;1-5H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyRUTHALWNYQSTKV-UHFFFAOYSA-L
XLogP-0.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.57
LogP ≤ 5-0.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 87862813) is 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is CC1=[C-]C(C)(C)C(C)=C1C.[Cl-].[Cl-].[Zr+4].c1ccc2c(c1)cc[c-]2-n1cnnc1.
What is the InChIKey of 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is RUTHALWNYQSTKV-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8N3.C10H15.2ClH.Zr/c1-2-4-10-9(3-1)5-6-11(10)14-7-12-13-8-14;1-7-6-10(4,5)9(3)8(7)2;;;/h1-8H;1-5H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride?
4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 479.57 g/mol, XLogP of -0.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-inden-1-id-1-yl-1,2,4-triazole;1,2,3,5,5-pentamethylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 87862813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).