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

C20H21Cl2N3Zr — CID 87862678

IUPAC2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride
SMILESCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cncn3)cc2c1
InChIInChI=1S/C11H8N3.C9H13.2ClH.Zr/c1-2-4-10-6-11(5-9(10)3-1)14-8-12-7-13-14;1-2-3-6-9-7-4-5-8-9;;;/h1-8H;4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCGEWFWBIZBIGOM-UHFFFAOYSA-L
MW465.54 g/mol
LogP-0.99
Rot. Bonds4

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

2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride (PubChem CID 87862678) has the molecular formula C20H21Cl2N3Zr and a molecular weight of 465.54 g/mol. Its IUPAC name is 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride.

Molecular Properties

Compound Name2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride
PubChem CID87862678
Molecular FormulaC20H21Cl2N3Zr
Molecular Weight465.54 g/mol
Exact Mass463.02
IUPAC Name2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride
SMILESCCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cncn3)cc2c1
InChIInChI=1S/C11H8N3.C9H13.2ClH.Zr/c1-2-4-10-6-11(5-9(10)3-1)14-8-12-7-13-14;1-2-3-6-9-7-4-5-8-9;;;/h1-8H;4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyCGEWFWBIZBIGOM-UHFFFAOYSA-L
XLogP-0.99
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500465.54
LogP ≤ 5-0.99
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 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride?
The IUPAC name of 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride (CID 87862678) is 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride.
What is the SMILES notation for 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride?
The canonical SMILES for 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride is CCCCC1=[C-]CC=C1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3cncn3)cc2c1.
What is the InChIKey of 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride?
The InChIKey is CGEWFWBIZBIGOM-UHFFFAOYSA-L. The full InChI is InChI=1S/C11H8N3.C9H13.2ClH.Zr/c1-2-4-10-6-11(5-9(10)3-1)14-8-12-7-13-14;1-2-3-6-9-7-4-5-8-9;;;/h1-8H;4,7H,2-3,5-6H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride?
2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride has a molecular weight of 465.54 g/mol, XLogP of -0.99, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-1,2,4-triazole;zirconium(4+);dichloride is sourced from PubChem (CID 87862678), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).