cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride

C21H16Cl2HfN2 — CID 87863210

IUPACcyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Hf+4].c1ccc2[cH-]c(-n3cnc4ccccc43)cc2c1
InChIInChI=1S/C16H11N2.C5H5.2ClH.Hf/c1-2-6-13-10-14(9-12(13)5-1)18-11-17-15-7-3-4-8-16(15)18;1-2-4-5-3-1;;;/h1-11H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyPLDVEWJJDXOZGS-UHFFFAOYSA-L
MW545.77 g/mol
LogP-0.79
Rot. Bonds1

About cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride

cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride (PubChem CID 87863210) has the molecular formula C21H16Cl2HfN2 and a molecular weight of 545.77 g/mol. Its IUPAC name is cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride
PubChem CID87863210
Molecular FormulaC21H16Cl2HfN2
Molecular Weight545.77 g/mol
Exact Mass546.02
IUPAC Namecyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride
SMILES[C-]1=CC=CC1.[Cl-].[Cl-].[Hf+4].c1ccc2[cH-]c(-n3cnc4ccccc43)cc2c1
InChIInChI=1S/C16H11N2.C5H5.2ClH.Hf/c1-2-6-13-10-14(9-12(13)5-1)18-11-17-15-7-3-4-8-16(15)18;1-2-4-5-3-1;;;/h1-11H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyPLDVEWJJDXOZGS-UHFFFAOYSA-L
XLogP-0.79
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.77
LogP ≤ 5-0.79
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

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indazole;zirconium(4+);dichloride
CID 87863085
chloromethane;cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(2+)
CID 87862624
cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)
CID 87863397
1-(2,6-dichloropyrimidin-4-yl)benzimidazole
CID 10539590
2-(benzimidazol-1-yl)-1,10-phenanthroline
CID 90688679
1-(2-methylpyrimidin-4-yl)benzimidazole
CID 112695167
3-(benzimidazol-1-yl)naphthalen-2-ol
CID 57307843
1-(1-benzothiophen-2-yl)benzimidazole
CID 90680843
1-(2-methylsulfonylpyrimidin-4-yl)benzimidazole
CID 15549640
benzene;7H-benzo[c]fluoren-7-ide;cyclopenta-1,3-diene;methane;zirconium(2+);dichloride
CID 173264018
1-(2-tert-butyl-6-chloropyrimidin-4-yl)benzimidazole
CID 80951246
[2-(benzimidazol-1-yl)-5-chloro-4-pyridinyl]methanamine
CID 114927352

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride?
The IUPAC name of cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride (CID 87863210) is cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride.
What is the SMILES notation for cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride?
The canonical SMILES for cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride is [C-]1=CC=CC1.[Cl-].[Cl-].[Hf+4].c1ccc2[cH-]c(-n3cnc4ccccc43)cc2c1.
What is the InChIKey of cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride?
The InChIKey is PLDVEWJJDXOZGS-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H11N2.C5H5.2ClH.Hf/c1-2-6-13-10-14(9-12(13)5-1)18-11-17-15-7-3-4-8-16(15)18;1-2-4-5-3-1;;;/h1-11H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride?
cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride has a molecular weight of 545.77 g/mol, XLogP of -0.79, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;hafnium(4+);1-(1H-inden-1-id-2-yl)benzimidazole;dichloride is sourced from PubChem (CID 87863210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).