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

C23H20Cl2OPZr — CID 18420637

IUPAC2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride
SMILESCCC1=PC2=CC=CC2=C1.Cc1ccc(-c2cc3ccccc3[cH-]2)o1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H11O.C9H9P.2ClH.Zr/c1-10-6-7-14(15-10)13-8-11-4-2-3-5-12(11)9-13;1-2-8-6-7-4-3-5-9(7)10-8;;;/h2-9H,1H3;3-6H,2H2,1H3;2*1H;/q-1;;;;+3/p-2
InChIKeyUOQFGWVXWIAQOB-UHFFFAOYSA-L
MW505.52 g/mol
LogP1.04
Rot. Bonds2

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

2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride (PubChem CID 18420637) has the molecular formula C23H20Cl2OPZr and a molecular weight of 505.52 g/mol. Its IUPAC name is 2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride.

Molecular Properties

Compound Name2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride
PubChem CID18420637
Molecular FormulaC23H20Cl2OPZr
Molecular Weight505.52 g/mol
Exact Mass502.97
IUPAC Name2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride
SMILESCCC1=PC2=CC=CC2=C1.Cc1ccc(-c2cc3ccccc3[cH-]2)o1.[Cl-].[Cl-].[Zr+3]
InChIInChI=1S/C14H11O.C9H9P.2ClH.Zr/c1-10-6-7-14(15-10)13-8-11-4-2-3-5-12(11)9-13;1-2-8-6-7-4-3-5-9(7)10-8;;;/h2-9H,1H3;3-6H,2H2,1H3;2*1H;/q-1;;;;+3/p-2
InChIKeyUOQFGWVXWIAQOB-UHFFFAOYSA-L
XLogP1.04
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500505.52
LogP ≤ 51.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride?
The IUPAC name of 2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride (CID 18420637) is 2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride.
What is the SMILES notation for 2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride?
The canonical SMILES for 2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride is CCC1=PC2=CC=CC2=C1.Cc1ccc(-c2cc3ccccc3[cH-]2)o1.[Cl-].[Cl-].[Zr+3].
What is the InChIKey of 2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride?
The InChIKey is UOQFGWVXWIAQOB-UHFFFAOYSA-L. The full InChI is InChI=1S/C14H11O.C9H9P.2ClH.Zr/c1-10-6-7-14(15-10)13-8-11-4-2-3-5-12(11)9-13;1-2-8-6-7-4-3-5-9(7)10-8;;;/h2-9H,1H3;3-6H,2H2,1H3;2*1H;/q-1;;;;+3/p-2.
What are the key properties of 2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride?
2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride has a molecular weight of 505.52 g/mol, XLogP of 1.04, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethylcyclopenta[b]phosphole;2-(1H-inden-1-id-2-yl)-5-methylfuran;zirconium(3+);dichloride is sourced from PubChem (CID 18420637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).