1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride

C25H23Cl2NZr — CID 162163813

IUPAC1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride
SMILESCc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.Cc1ccc[c-]1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C18H14N.C7H9.2ClH.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-6-4-3-5-7(6)2;;;/h2-12H,1H3;3-5H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyRKDXTIOYFYCOMR-UHFFFAOYSA-L
MW499.60 g/mol
LogP0.84
Rot. Bonds1

About 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride

1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride (PubChem CID 162163813) has the molecular formula C25H23Cl2NZr and a molecular weight of 499.60 g/mol. Its IUPAC name is 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride.

Molecular Properties

Compound Name1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride
PubChem CID162163813
Molecular FormulaC25H23Cl2NZr
Molecular Weight499.60 g/mol
Exact Mass497.03
IUPAC Name1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride
SMILESCc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.Cc1ccc[c-]1C.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C18H14N.C7H9.2ClH.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-6-4-3-5-7(6)2;;;/h2-12H,1H3;3-5H,1-2H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyRKDXTIOYFYCOMR-UHFFFAOYSA-L
XLogP0.84
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500499.60
LogP ≤ 50.84
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 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride?
The IUPAC name of 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride (CID 162163813) is 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride.
What is the SMILES notation for 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride?
The canonical SMILES for 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride is Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.Cc1ccc[c-]1C.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride?
The InChIKey is RKDXTIOYFYCOMR-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14N.C7H9.2ClH.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-6-4-3-5-7(6)2;;;/h2-12H,1H3;3-5H,1-2H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride?
1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride has a molecular weight of 499.60 g/mol, XLogP of 0.84, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride is sourced from PubChem (CID 162163813), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).