7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride

C20H16Cl2Zr — CID 22601070

IUPAC7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1cc(CCc2cccc3cc[cH-]c23)c2[cH-]ccc2c1
InChIInChI=1S/C20H16.2ClH.Zr/c1-5-15-9-3-11-19(15)17(7-1)13-14-18-8-2-6-16-10-4-12-20(16)18;;;/h1-12H,13-14H2;2*1H;/q-2;;;+4/p-2
InChIKeyPTJKKXPIPSZQQK-UHFFFAOYSA-L
MW418.48 g/mol
LogP-0.78
Rot. Bonds3

About 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride

7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride (PubChem CID 22601070) has the molecular formula C20H16Cl2Zr and a molecular weight of 418.48 g/mol. Its IUPAC name is 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride.

Molecular Properties

Compound Name7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride
PubChem CID22601070
Molecular FormulaC20H16Cl2Zr
Molecular Weight418.48 g/mol
Exact Mass415.97
IUPAC Name7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride
SMILES[Cl-].[Cl-].[Zr+4].c1cc(CCc2cccc3cc[cH-]c23)c2[cH-]ccc2c1
InChIInChI=1S/C20H16.2ClH.Zr/c1-5-15-9-3-11-19(15)17(7-1)13-14-18-8-2-6-16-10-4-12-20(16)18;;;/h1-12H,13-14H2;2*1H;/q-2;;;+4/p-2
InChIKeyPTJKKXPIPSZQQK-UHFFFAOYSA-L
XLogP-0.78
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.48
LogP ≤ 5-0.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

CID 161101077
CID 161101077
CID 22311255
CID 22311255
dimethylphosphane;1H-inden-1-ide;zirconium(4+);trichloride
CID 157067966
azanide;1H-inden-1-ide;titanium(4+);dichloride
CID 175964725
ethene;bis(1H-inden-1-ide);methanolate;zirconium(4+);chloride
CID 173230706
(2-naphthalen-1-ylethylamino)methanol
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CID 158773876
1H-inden-1-ide;titanium;dihydrochloride
CID 87738152
CID 172782986
CID 172782986
chloromethane;ethane;bis(1H-inden-1-ide);zirconium(4+)
CID 172681800
N,N'-bis[2-(naphthalen-1-ylmethylamino)ethyl]ethane-1,2-diamine
CID 11766966
1-[2-(2-chlorophenyl)ethyl]naphthalene
CID 20686215

Frequently Asked Questions

What is the IUPAC name of 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride?
The IUPAC name of 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride (CID 22601070) is 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride.
What is the SMILES notation for 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride?
The canonical SMILES for 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride is [Cl-].[Cl-].[Zr+4].c1cc(CCc2cccc3cc[cH-]c23)c2[cH-]ccc2c1.
What is the InChIKey of 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride?
The InChIKey is PTJKKXPIPSZQQK-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16.2ClH.Zr/c1-5-15-9-3-11-19(15)17(7-1)13-14-18-8-2-6-16-10-4-12-20(16)18;;;/h1-12H,13-14H2;2*1H;/q-2;;;+4/p-2.
What are the key properties of 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride?
7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride has a molecular weight of 418.48 g/mol, XLogP of -0.78, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[2-(3H-inden-3-id-4-yl)ethyl]-1H-inden-1-ide;zirconium(4+);dichloride is sourced from PubChem (CID 22601070), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).