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

C21H22Cl2N2Zr — CID 161377667

IUPAC5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride
SMILESCCCC[c-]1cccc1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3ccnc3)cc2c1
InChIInChI=1S/C12H9N2.C9H13.2ClH.Zr/c1-2-4-11-8-12(7-10(11)3-1)14-6-5-13-9-14;1-2-3-6-9-7-4-5-8-9;;;/h1-9H;4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIXEUTSFAAXOMHG-UHFFFAOYSA-L
MW464.55 g/mol
LogP-0.50
Rot. Bonds4

About 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride

5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride (PubChem CID 161377667) has the molecular formula C21H22Cl2N2Zr and a molecular weight of 464.55 g/mol. Its IUPAC name is 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride.

Molecular Properties

Compound Name5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride
PubChem CID161377667
Molecular FormulaC21H22Cl2N2Zr
Molecular Weight464.55 g/mol
Exact Mass462.02
IUPAC Name5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride
SMILESCCCC[c-]1cccc1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3ccnc3)cc2c1
InChIInChI=1S/C12H9N2.C9H13.2ClH.Zr/c1-2-4-11-8-12(7-10(11)3-1)14-6-5-13-9-14;1-2-3-6-9-7-4-5-8-9;;;/h1-9H;4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyIXEUTSFAAXOMHG-UHFFFAOYSA-L
XLogP-0.50
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.55
LogP ≤ 5-0.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-(naphthalen-2-yl)-1H-imidazole
CID 23644748
1H-Imidazole, 1-(9-phenyl-9H-fluoren-9-yl)-
CID 9926623
1-(9H-fluoren-9-yl)-1H-imidazole
CID 3828439
1-(2,6-Diisopropylphenyl)imidazole
CID 15879265
1-(m-Tolyl)imidazole
CID 520197
1H-Imidazole, 1-(2-(1-methylethyl)phenyl)-
CID 3015221
1,3-Bis(2,6-diisopropylphenyl)imidazolium chloride
CID 2734913
N-[(3-imidazol-1-ylphenyl)methyl]-5-(3-methylphenyl)-2,3-dihydro-1H-inden-2-amine
CID 44527932
[4-(Imidazol-1-yl-phenyl-methyl)-phenyl]-indan-5-yl-amine
CID 44569195
2-Chloro-1,3-bis(2,6-diisopropylphenyl)-1H-imidazol-3-ium chloride
CID 71463958
1-dodecyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide
CID 56658000
1-decyl-3-(9H-fluoren-9-yl)imidazol-1-ium bromide
CID 56671882

Frequently Asked Questions

What is the IUPAC name of 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride?
The IUPAC name of 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride (CID 161377667) is 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride.
What is the SMILES notation for 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride?
The canonical SMILES for 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride is CCCC[c-]1cccc1.[Cl-].[Cl-].[Zr+4].c1ccc2[cH-]c(-n3ccnc3)cc2c1.
What is the InChIKey of 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride?
The InChIKey is IXEUTSFAAXOMHG-UHFFFAOYSA-L. The full InChI is InChI=1S/C12H9N2.C9H13.2ClH.Zr/c1-2-4-11-8-12(7-10(11)3-1)14-6-5-13-9-14;1-2-3-6-9-7-4-5-8-9;;;/h1-9H;4-5,7-8H,2-3,6H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride?
5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride has a molecular weight of 464.55 g/mol, XLogP of -0.50, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)imidazole;zirconium(4+);dichloride is sourced from PubChem (CID 161377667), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).