cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide

C22H17Br2NZr — CID 87863188

IUPACcyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide
SMILES[Br-].[Br-].[C-]1=CC=CC1.[Zr+4].c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1
InChIInChI=1S/C17H12N.C5H5.2BrH.Zr/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-2-4-5-3-1;;;/h1-12H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyGBHBOAJHSMQLQM-UHFFFAOYSA-L
MW546.42 g/mol
LogP-0.19
Rot. Bonds1

About cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide

cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide (PubChem CID 87863188) has the molecular formula C22H17Br2NZr and a molecular weight of 546.42 g/mol. Its IUPAC name is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide.

Molecular Properties

Compound Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide
PubChem CID87863188
Molecular FormulaC22H17Br2NZr
Molecular Weight546.42 g/mol
Exact Mass542.88
IUPAC Namecyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide
SMILES[Br-].[Br-].[C-]1=CC=CC1.[Zr+4].c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1
InChIInChI=1S/C17H12N.C5H5.2BrH.Zr/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-2-4-5-3-1;;;/h1-12H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2
InChIKeyGBHBOAJHSMQLQM-UHFFFAOYSA-L
XLogP-0.19
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.42
LogP ≤ 5-0.19
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;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide?
The IUPAC name of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide (CID 87863188) is cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide.
What is the SMILES notation for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide?
The canonical SMILES for cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide is [Br-].[Br-].[C-]1=CC=CC1.[Zr+4].c1ccc2[cH-]c(-n3ccc4ccccc43)cc2c1.
What is the InChIKey of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide?
The InChIKey is GBHBOAJHSMQLQM-UHFFFAOYSA-L. The full InChI is InChI=1S/C17H12N.C5H5.2BrH.Zr/c1-2-7-15-12-16(11-14(15)6-1)18-10-9-13-5-3-4-8-17(13)18;1-2-4-5-3-1;;;/h1-12H;1-3H,4H2;2*1H;/q2*-1;;;+4/p-2.
What are the key properties of cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide?
cyclopenta-1,3-diene;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide has a molecular weight of 546.42 g/mol, XLogP of -0.19, 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;1-(1H-inden-1-id-2-yl)indole;zirconium(4+);dibromide is sourced from PubChem (CID 87863188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).