bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride

C44H36Cl2N2Zr — CID 18420732

IUPACbis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride
SMILESCCc1ccc(-c2cccc3[cH-]c(-c4ccccn4)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(-c4ccccn4)cc23)cc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C22H18N.2ClH.Zr/c2*1-2-16-9-11-17(12-10-16)20-7-5-6-18-14-19(15-21(18)20)22-8-3-4-13-23-22;;;/h2*3-15H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBYXCQAZINCJHAB-UHFFFAOYSA-L
MW754.92 g/mol
LogP5.71
Rot. Bonds6

About bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride

bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride (PubChem CID 18420732) has the molecular formula C44H36Cl2N2Zr and a molecular weight of 754.92 g/mol. Its IUPAC name is bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride.

Molecular Properties

Compound Namebis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride
PubChem CID18420732
Molecular FormulaC44H36Cl2N2Zr
Molecular Weight754.92 g/mol
Exact Mass752.13
IUPAC Namebis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride
SMILESCCc1ccc(-c2cccc3[cH-]c(-c4ccccn4)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(-c4ccccn4)cc23)cc1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/2C22H18N.2ClH.Zr/c2*1-2-16-9-11-17(12-10-16)20-7-5-6-18-14-19(15-21(18)20)22-8-3-4-13-23-22;;;/h2*3-15H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyBYXCQAZINCJHAB-UHFFFAOYSA-L
XLogP5.71
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500754.92
LogP ≤ 55.71
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

dichlorozirconium;4-(4-ethylphenyl)-2-methyl-1H-inden-1-ide
CID 140997786
2-[3-(4-ethylphenyl)phenyl]pyridine
CID 151780746
CID 87935613
CID 87935613
bis(dimethylsilylidenezirconium(2+));tetrakis(2,4-diphenyl-1H-inden-1-ide);dichloride
CID 22602504
bis(trimethyl-(4-pyridin-2-yl-1H-inden-1-id-2-yl)silane);bis(zirconium(2+));dichloride
CID 18938344
dimethylsilylidenetitanium(2+);bis(2,4-diphenyl-1H-inden-1-ide);dichloride
CID 158536405
bis([4-[2-(5-ethylthiophen-2-yl)-1H-inden-1-id-4-yl]phenyl]-trimethylsilane);zirconium(4+);dichloride
CID 18420399
2-ethyl-4-phenyl-1H-inden-1-ide;zirconium(3+);dichloride
CID 22485940
CID 173313790
CID 173313790
dimethylsilylidenezirconium(2+);bis(2-(2-phenyl-6-propyl-1H-inden-1-id-4-yl)pyridine);dichloride
CID 161008335
dimethylsilylidenezirconium(2+);bis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18433941
bis(dimethylsilylidenezirconium(2+));tetrakis(2-ethyl-4-phenyl-1H-inden-1-ide);dichloride
CID 18008267

Frequently Asked Questions

What is the IUPAC name of bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride?
The IUPAC name of bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride (CID 18420732) is bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride.
What is the SMILES notation for bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride?
The canonical SMILES for bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride is CCc1ccc(-c2cccc3[cH-]c(-c4ccccn4)cc23)cc1.CCc1ccc(-c2cccc3[cH-]c(-c4ccccn4)cc23)cc1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride?
The InChIKey is BYXCQAZINCJHAB-UHFFFAOYSA-L. The full InChI is InChI=1S/2C22H18N.2ClH.Zr/c2*1-2-16-9-11-17(12-10-16)20-7-5-6-18-14-19(15-21(18)20)22-8-3-4-13-23-22;;;/h2*3-15H,2H2,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride?
bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride has a molecular weight of 754.92 g/mol, XLogP of 5.71, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-[4-(4-ethylphenyl)-1H-inden-1-id-2-yl]pyridine);zirconium(4+);dichloride is sourced from PubChem (CID 18420732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).