bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride

C38H28Cl2N2Zr2 — CID 18938211

IUPACbis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride
SMILESCc1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.Cc1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C19H14N.2ClH.2Zr/c2*1-13-9-14-6-4-7-17(18(14)10-13)16-11-15-5-2-3-8-19(15)20-12-16;;;;/h2*2-12H,1H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeySTYQBABPORCUMN-UHFFFAOYSA-L
MW766.01 g/mol
LogP4.17
Rot. Bonds2

About bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride

bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride (PubChem CID 18938211) has the molecular formula C38H28Cl2N2Zr2 and a molecular weight of 766.01 g/mol. Its IUPAC name is bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride.

Molecular Properties

Compound Namebis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride
PubChem CID18938211
Molecular FormulaC38H28Cl2N2Zr2
Molecular Weight766.01 g/mol
Exact Mass761.97
IUPAC Namebis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride
SMILESCc1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.Cc1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2]
InChIInChI=1S/2C19H14N.2ClH.2Zr/c2*1-13-9-14-6-4-7-17(18(14)10-13)16-11-15-5-2-3-8-19(15)20-12-16;;;;/h2*2-12H,1H3;2*1H;;/q2*-1;;;2*+2/p-2
InChIKeySTYQBABPORCUMN-UHFFFAOYSA-L
XLogP4.17
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500766.01
LogP ≤ 54.17
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

1,9-dihydrofluoren-1-ide;dimethylsilylidenezirconium(2+);3-(2-methyl-1H-inden-1-id-4-yl)quinoline;dichloride
CID 161375095
dimethylsilylidenezirconium(2+);bis(trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane);dichloride
CID 157116329
CID 173168918
CID 173168918
bis(2-methyl-4-phenyl-1H-inden-1-ide);bis(titanium(2+));dichloride
CID 22104595
dimethylsilylidenezirconium(2+);1H-inden-1-ide;trimethyl-(4-quinolin-3-yl-1H-inden-1-id-2-yl)silane;dichloride
CID 158183837
CID 173284099
CID 173284099
hafnium;2-methyl-4-phenyl-1H-inden-1-ide
CID 154081664
3-[3-methyl-2-(2-methylphenyl)phenyl]quinoline
CID 143871396
CID 159922030
CID 159922030
dichlorozirconium;2-methyl-4-phenyl-1H-inden-1-ide
CID 173091185
cyclopenta-1,3-diene;2-methyl-4-phenyl-1H-inden-1-ide;zirconium(4+);dichloride
CID 160745870
2-methyl-4-(2-methylphenyl)-1H-inden-1-ide;zirconium(3+);dichloride
CID 162036346

Frequently Asked Questions

What is the IUPAC name of bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride?
The IUPAC name of bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride (CID 18938211) is bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride.
What is the SMILES notation for bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride?
The canonical SMILES for bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride is Cc1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.Cc1cc2c(-c3cnc4ccccc4c3)cccc2[cH-]1.[Cl-].[Cl-].[Zr+2].[Zr+2].
What is the InChIKey of bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride?
The InChIKey is STYQBABPORCUMN-UHFFFAOYSA-L. The full InChI is InChI=1S/2C19H14N.2ClH.2Zr/c2*1-13-9-14-6-4-7-17(18(14)10-13)16-11-15-5-2-3-8-19(15)20-12-16;;;;/h2*2-12H,1H3;2*1H;;/q2*-1;;;2*+2/p-2.
What are the key properties of bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride?
bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride has a molecular weight of 766.01 g/mol, XLogP of 4.17, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bis(3-(2-methyl-1H-inden-1-id-4-yl)quinoline);bis(zirconium(2+));dichloride is sourced from PubChem (CID 18938211), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).