1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride

C27H27F2NZr — CID 87862748

IUPAC1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride
SMILESCC1=[C-]CC(C)=C1C.Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[F-].[F-].[Zr+4]
InChIInChI=1S/C19H16N.C8H11.2FH.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;1-6-4-5-7(2)8(6)3;;;/h3-12H,1-2H3;4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDOCIMCJXSCIANZ-UHFFFAOYSA-L
MW494.74 g/mol
LogP1.60
Rot. Bonds1

About 1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride

1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride (PubChem CID 87862748) has the molecular formula C27H27F2NZr and a molecular weight of 494.74 g/mol. Its IUPAC name is 1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride.

Molecular Properties

Compound Name1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride
PubChem CID87862748
Molecular FormulaC27H27F2NZr
Molecular Weight494.74 g/mol
Exact Mass493.12
IUPAC Name1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride
SMILESCC1=[C-]CC(C)=C1C.Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[F-].[F-].[Zr+4]
InChIInChI=1S/C19H16N.C8H11.2FH.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;1-6-4-5-7(2)8(6)3;;;/h3-12H,1-2H3;4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2
InChIKeyDOCIMCJXSCIANZ-UHFFFAOYSA-L
XLogP1.60
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.74
LogP ≤ 51.60
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

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
2-butylcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);difluoride
CID 87863286
cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole
CID 154434331
chloromethane;cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(2+)
CID 87862624
2-(1H-inden-1-id-2-yl)indazole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 87862735
cyclopenta-2,4-dien-1-ylmethylbenzene;1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;zirconium(4+);dichloride
CID 159911480
cyclopenta-1,4-dien-1-ylmethylbenzene;hafnium(4+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;dichloride
CID 87863078
4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(3+);dichloride
CID 87935175
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
cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride
CID 87862994
1-(1H-inden-1-id-2-yl)-2-methylindole;5-methylcyclopenta-1,3-diene;zirconium(4+);dichloride
CID 159286685

Frequently Asked Questions

What is the IUPAC name of 1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride?
The IUPAC name of 1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride (CID 87862748) is 1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride.
What is the SMILES notation for 1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride?
The canonical SMILES for 1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride is CC1=[C-]CC(C)=C1C.Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.[F-].[F-].[Zr+4].
What is the InChIKey of 1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride?
The InChIKey is DOCIMCJXSCIANZ-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H16N.C8H11.2FH.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;1-6-4-5-7(2)8(6)3;;;/h3-12H,1-2H3;4H2,1-3H3;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of 1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride?
1-(1H-inden-1-id-2-yl)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride has a molecular weight of 494.74 g/mol, XLogP of 1.60, 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)-2,3-dimethylindole;1,2,3-trimethylcyclopenta-1,3-diene;zirconium(4+);difluoride is sourced from PubChem (CID 87862748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).