2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride

C25H24Cl2NSZr — CID 18420751

IUPAC2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride
SMILESCCC1=NC2=CC=CC2=C1.CCCc1ccc(-c2cc3ccccc3[cH-]2)s1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C16H15S.C9H9N.2ClH.Zr/c1-2-5-15-8-9-16(17-15)14-10-12-6-3-4-7-13(12)11-14;1-2-8-6-7-4-3-5-9(7)10-8;;;/h3-4,6-11H,2,5H2,1H3;3-6H,2H2,1H3;2*1H;/q-1;;;;+3/p-2
InChIKeyRIWSWNWIJJDZBQ-UHFFFAOYSA-L
MW532.67 g/mol
LogP1.48
Rot. Bonds4

About 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride

2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride (PubChem CID 18420751) has the molecular formula C25H24Cl2NSZr and a molecular weight of 532.67 g/mol. Its IUPAC name is 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride
PubChem CID18420751
Molecular FormulaC25H24Cl2NSZr
Molecular Weight532.67 g/mol
Exact Mass530.01
IUPAC Name2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride
SMILESCCC1=NC2=CC=CC2=C1.CCCc1ccc(-c2cc3ccccc3[cH-]2)s1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C16H15S.C9H9N.2ClH.Zr/c1-2-5-15-8-9-16(17-15)14-10-12-6-3-4-7-13(12)11-14;1-2-8-6-7-4-3-5-9(7)10-8;;;/h3-4,6-11H,2,5H2,1H3;3-6H,2H2,1H3;2*1H;/q-1;;;;+3/p-2
InChIKeyRIWSWNWIJJDZBQ-UHFFFAOYSA-L
XLogP1.48
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.67
LogP ≤ 51.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride?
The IUPAC name of 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride (CID 18420751) is 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride.
What is the SMILES notation for 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride?
The canonical SMILES for 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride is CCC1=NC2=CC=CC2=C1.CCCc1ccc(-c2cc3ccccc3[cH-]2)s1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride?
The InChIKey is RIWSWNWIJJDZBQ-UHFFFAOYSA-L. The full InChI is InChI=1S/C16H15S.C9H9N.2ClH.Zr/c1-2-5-15-8-9-16(17-15)14-10-12-6-3-4-7-13(12)11-14;1-2-8-6-7-4-3-5-9(7)10-8;;;/h3-4,6-11H,2,5H2,1H3;3-6H,2H2,1H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride?
2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride has a molecular weight of 532.67 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylcyclopenta[b]pyrrole;2-(1H-inden-1-id-2-yl)-5-propylthiophene;zirconium(3+);dichloride is sourced from PubChem (CID 18420751), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).