cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride

C31H27Cl2NZr — CID 159911480

IUPACcyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride
SMILESCc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[Cl-].[Cl-].[Zr+4].c1ccc(C[c-]2cccc2)cc1
InChIInChI=1S/C19H16N.C12H11.2ClH.Zr/c1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;1-2-6-11(7-3-1)10-12-8-4-5-9-12;;;/h3-12H,1-2H3;1-9H,10H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyAEWUYJJAONDGBJ-UHFFFAOYSA-L
MW575.69 g/mol
LogP2.12
Rot. Bonds3

About cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride

cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride (PubChem CID 159911480) has the molecular formula C31H27Cl2NZr and a molecular weight of 575.69 g/mol. Its IUPAC name is cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride.

Molecular Properties

Compound Namecyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride
PubChem CID159911480
Molecular FormulaC31H27Cl2NZr
Molecular Weight575.69 g/mol
Exact Mass573.06
IUPAC Namecyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride
SMILESCc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[Cl-].[Cl-].[Zr+4].c1ccc(C[c-]2cccc2)cc1
InChIInChI=1S/C19H16N.C12H11.2ClH.Zr/c1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;1-2-6-11(7-3-1)10-12-8-4-5-9-12;;;/h3-12H,1-2H3;1-9H,10H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyAEWUYJJAONDGBJ-UHFFFAOYSA-L
XLogP2.12
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500575.69
LogP ≤ 52.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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 cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride?
The IUPAC name of cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride (CID 159911480) is cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride.
What is the SMILES notation for cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride?
The canonical SMILES for cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride is Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[Cl-].[Cl-].[Zr+4].c1ccc(C[c-]2cccc2)cc1.
What is the InChIKey of cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride?
The InChIKey is AEWUYJJAONDGBJ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H16N.C12H11.2ClH.Zr/c1-13-14(2)20(19-10-6-5-9-18(13)19)17-11-15-7-3-4-8-16(15)12-17;1-2-6-11(7-3-1)10-12-8-4-5-9-12;;;/h3-12H,1-2H3;1-9H,10H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride?
cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride has a molecular weight of 575.69 g/mol, XLogP of 2.12, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride is sourced from PubChem (CID 159911480), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).