cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride

C25H21F2NZr — CID 87862994

IUPACcyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride
SMILES[C-]1=CC=CC1.[F-].[F-].[Zr+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1
InChIInChI=1S/C20H16N.C5H5.2FH.Zr/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-4-5-3-1;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyQVAHXHDURPPLFL-UHFFFAOYSA-L
MW464.67 g/mol
LogP0.30
Rot. Bonds1

About cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride

cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride (PubChem CID 87862994) has the molecular formula C25H21F2NZr and a molecular weight of 464.67 g/mol. Its IUPAC name is cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride.

Molecular Properties

Compound Namecyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride
PubChem CID87862994
Molecular FormulaC25H21F2NZr
Molecular Weight464.67 g/mol
Exact Mass463.07
IUPAC Namecyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride
SMILES[C-]1=CC=CC1.[F-].[F-].[Zr+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1
InChIInChI=1S/C20H16N.C5H5.2FH.Zr/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-4-5-3-1;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyQVAHXHDURPPLFL-UHFFFAOYSA-L
XLogP0.30
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.67
LogP ≤ 50.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Analyze cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride?
The IUPAC name of cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride (CID 87862994) is cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride.
What is the SMILES notation for cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride?
The canonical SMILES for cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride is [C-]1=CC=CC1.[F-].[F-].[Zr+4].c1ccc2[cH-]c(-n3c4c(c5ccccc53)CCC4)cc2c1.
What is the InChIKey of cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride?
The InChIKey is QVAHXHDURPPLFL-UHFFFAOYSA-L. The full InChI is InChI=1S/C20H16N.C5H5.2FH.Zr/c1-2-7-15-13-16(12-14(15)6-1)21-19-10-4-3-8-17(19)18-9-5-11-20(18)21;1-2-4-5-3-1;;;/h1-4,6-8,10,12-13H,5,9,11H2;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride?
cyclopenta-1,3-diene;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride has a molecular weight of 464.67 g/mol, XLogP of 0.30, 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;4-(1H-inden-1-id-2-yl)-2,3-dihydro-1H-cyclopenta[b]indole;zirconium(4+);difluoride is sourced from PubChem (CID 87862994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).