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

C24H21Cl2NZr — CID 159286685

IUPAC1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESC[c-]1cccc1.Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C18H14N.C6H7.2ClH.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-6-4-2-3-5-6;;;/h2-12H,1H3;2-5H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyHBLGJXUDFLTDJZ-UHFFFAOYSA-L
MW485.57 g/mol
LogP0.53
Rot. Bonds1

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

1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride (PubChem CID 159286685) has the molecular formula C24H21Cl2NZr and a molecular weight of 485.57 g/mol. Its IUPAC name is 1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride.

Molecular Properties

Compound Name1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
PubChem CID159286685
Molecular FormulaC24H21Cl2NZr
Molecular Weight485.57 g/mol
Exact Mass483.01
IUPAC Name1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
SMILESC[c-]1cccc1.Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4]
InChIInChI=1S/C18H14N.C6H7.2ClH.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-6-4-2-3-5-6;;;/h2-12H,1H3;2-5H,1H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyHBLGJXUDFLTDJZ-UHFFFAOYSA-L
XLogP0.53
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500485.57
LogP ≤ 50.53
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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Related Compounds

1,5-dimethylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;zirconium(4+);dichloride
CID 162163813
cyclopenta-1,3-diene;dichlorozirconium(2+);1-(1H-inden-1-id-2-yl)-2-methylindole
CID 154434272
cyclopenta-1,3-diene;dichlorotitanium;1-(1H-inden-1-id-2-yl)-2-methylindole
CID 154434301
hafnium(4+);1-(1H-inden-1-id-2-yl)-2-methylindole;9-(1H-inden-1-id-2-yl)-1,2,3,4-tetrahydrocarbazole;dichloride
CID 87862854
1-(1H-inden-1-id-2-yl)-2-methylindole;1-(1H-inden-1-id-4-yl)pyrrole;zirconium(4+);dichloride
CID 87863565
cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2-methylindole;2-phenylethylbenzene;zirconium(2+)
CID 87863397
cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride
CID 159911480
bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);titanium(4+);dichloride
CID 87862979
hafnium(4+);bis(1-(1H-inden-1-id-2-yl)-2,3-dimethylindole);dichloride
CID 87862650
1H-inden-1-ide;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 161121876
4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride
CID 87935175
1-(1H-inden-1-id-2-yl)indole;5-propylcyclopenta-1,3-diene;titanium(4+);dichloride
CID 162221239

Frequently Asked Questions

What is the IUPAC name of 1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The IUPAC name of 1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride (CID 159286685) is 1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride.
What is the SMILES notation for 1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The canonical SMILES for 1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride is C[c-]1cccc1.Cc1cc2ccccc2n1-c1cc2ccccc2[cH-]1.[Cl-].[Cl-].[Zr+4].
What is the InChIKey of 1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?
The InChIKey is HBLGJXUDFLTDJZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C18H14N.C6H7.2ClH.Zr/c1-13-10-16-8-4-5-9-18(16)19(13)17-11-14-6-2-3-7-15(14)12-17;1-6-4-2-3-5-6;;;/h2-12H,1H3;2-5H,1H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride?
1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride has a molecular weight of 485.57 g/mol, XLogP of 0.53, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride is sourced from PubChem (CID 159286685), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).