cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole

C24H21F2NZr — CID 154434331

IUPACcyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole
SMILESCc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.F[Zr+2]F.c1cc[cH-]c1
InChIInChI=1S/C19H16N.C5H5.2FH.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;1-2-4-5-3-1;;;/h3-12H,1-2H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeySVIBNORYEWZLOG-UHFFFAOYSA-L
MW452.66 g/mol
LogP7.36
Rot. Bonds1

About cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole

cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole (PubChem CID 154434331) has the molecular formula C24H21F2NZr and a molecular weight of 452.66 g/mol. Its IUPAC name is cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole.

Molecular Properties

Compound Namecyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole
PubChem CID154434331
Molecular FormulaC24H21F2NZr
Molecular Weight452.66 g/mol
Exact Mass451.07
IUPAC Namecyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole
SMILESCc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.F[Zr+2]F.c1cc[cH-]c1
InChIInChI=1S/C19H16N.C5H5.2FH.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;1-2-4-5-3-1;;;/h3-12H,1-2H3;1-5H;2*1H;/q2*-1;;;+4/p-2
InChIKeySVIBNORYEWZLOG-UHFFFAOYSA-L
XLogP7.36
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500452.66
LogP ≤ 57.36
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-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole?
The IUPAC name of cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole (CID 154434331) is cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole.
What is the SMILES notation for cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole?
The canonical SMILES for cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole is Cc1c(C)n(-c2cc3ccccc3[cH-]2)c2ccccc12.F[Zr+2]F.c1cc[cH-]c1.
What is the InChIKey of cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole?
The InChIKey is SVIBNORYEWZLOG-UHFFFAOYSA-L. The full InChI is InChI=1S/C19H16N.C5H5.2FH.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;1-2-4-5-3-1;;;/h3-12H,1-2H3;1-5H;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole?
cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole has a molecular weight of 452.66 g/mol, XLogP of 7.36, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for cyclopenta-1,3-diene;difluorozirconium(2+);1-(1H-inden-1-id-2-yl)-2,3-dimethylindole is sourced from PubChem (CID 154434331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).