dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide

C21H18Cl2Zr — CID 59608935

IUPACdichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide
SMILESCc1cc2cccc(C[c-]3cc(C)c4ccccc43)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C21H18.2ClH.Zr/c1-14-10-16-6-5-7-17(21(16)11-14)13-18-12-15(2)19-8-3-4-9-20(18)19;;;/h3-12H,13H2,1-2H3;2*1H;/q-2;;;+4/p-2
InChIKeyOJTWVAOKFWSHNF-UHFFFAOYSA-L
MW432.51 g/mol
LogP7.01
Rot. Bonds2

About dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide

dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide (PubChem CID 59608935) has the molecular formula C21H18Cl2Zr and a molecular weight of 432.51 g/mol. Its IUPAC name is dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide.

Molecular Properties

Compound Namedichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide
PubChem CID59608935
Molecular FormulaC21H18Cl2Zr
Molecular Weight432.51 g/mol
Exact Mass429.98
IUPAC Namedichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide
SMILESCc1cc2cccc(C[c-]3cc(C)c4ccccc43)c2[cH-]1.Cl[Zr+2]Cl
InChIInChI=1S/C21H18.2ClH.Zr/c1-14-10-16-6-5-7-17(21(16)11-14)13-18-12-15(2)19-8-3-4-9-20(18)19;;;/h3-12H,13H2,1-2H3;2*1H;/q-2;;;+4/p-2
InChIKeyOJTWVAOKFWSHNF-UHFFFAOYSA-L
XLogP7.01
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500432.51
LogP ≤ 57.01
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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Frequently Asked Questions

What is the IUPAC name of dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide?
The IUPAC name of dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide (CID 59608935) is dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide.
What is the SMILES notation for dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide?
The canonical SMILES for dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide is Cc1cc2cccc(C[c-]3cc(C)c4ccccc43)c2[cH-]1.Cl[Zr+2]Cl.
What is the InChIKey of dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide?
The InChIKey is OJTWVAOKFWSHNF-UHFFFAOYSA-L. The full InChI is InChI=1S/C21H18.2ClH.Zr/c1-14-10-16-6-5-7-17(21(16)11-14)13-18-12-15(2)19-8-3-4-9-20(18)19;;;/h3-12H,13H2,1-2H3;2*1H;/q-2;;;+4/p-2.
What are the key properties of dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide?
dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide has a molecular weight of 432.51 g/mol, XLogP of 7.01, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dichlorozirconium(2+);1-methyl-3-[(2-methyl-3H-inden-3-id-4-yl)methyl]inden-3-ide is sourced from PubChem (CID 59608935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).