iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole

C25H22IrN7O2 — CID 59685613

IUPACiridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole
SMILES[Ir+3].[c-]1c(Cn2cccn2)coc1Cn1[c-]ccc1.[c-]1c(Cn2cccn2)coc1Cn1cccn1
InChIInChI=1S/C13H11N3O.C12H11N4O.Ir/c1-2-6-15(5-1)10-13-8-12(11-17-13)9-16-7-3-4-14-16;1-3-13-15(5-1)8-11-7-12(17-10-11)9-16-6-2-4-14-16;/h1-5,7,11H,9-10H2;1-6,10H,8-9H2;/q-2;-1;+3
InChIKeyAABKDMCTIPVTDM-UHFFFAOYSA-N
MW644.72 g/mol
LogP3.54
Rot. Bonds8

About iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole

iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole (PubChem CID 59685613) has the molecular formula C25H22IrN7O2 and a molecular weight of 644.72 g/mol. Its IUPAC name is iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole.

Molecular Properties

Compound Nameiridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole
PubChem CID59685613
Molecular FormulaC25H22IrN7O2
Molecular Weight644.72 g/mol
Exact Mass645.15
IUPAC Nameiridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole
SMILES[Ir+3].[c-]1c(Cn2cccn2)coc1Cn1[c-]ccc1.[c-]1c(Cn2cccn2)coc1Cn1cccn1
InChIInChI=1S/C13H11N3O.C12H11N4O.Ir/c1-2-6-15(5-1)10-13-8-12(11-17-13)9-16-7-3-4-14-16;1-3-13-15(5-1)8-11-7-12(17-10-11)9-16-6-2-4-14-16;/h1-5,7,11H,9-10H2;1-6,10H,8-9H2;/q-2;-1;+3
InChIKeyAABKDMCTIPVTDM-UHFFFAOYSA-N
XLogP3.54
TPSA84.67 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500644.72
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

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 iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole?
The IUPAC name of iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole (CID 59685613) is iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole.
What is the SMILES notation for iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole?
The canonical SMILES for iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole is [Ir+3].[c-]1c(Cn2cccn2)coc1Cn1[c-]ccc1.[c-]1c(Cn2cccn2)coc1Cn1cccn1.
What is the InChIKey of iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole?
The InChIKey is AABKDMCTIPVTDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11N3O.C12H11N4O.Ir/c1-2-6-15(5-1)10-13-8-12(11-17-13)9-16-7-3-4-14-16;1-3-13-15(5-1)8-11-7-12(17-10-11)9-16-6-2-4-14-16;/h1-5,7,11H,9-10H2;1-6,10H,8-9H2;/q-2;-1;+3.
What are the key properties of iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole?
iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole has a molecular weight of 644.72 g/mol, XLogP of 3.54, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-[[2-(pyrazol-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole;1-[[2-(2H-pyrrol-2-id-1-ylmethyl)-3H-furan-3-id-4-yl]methyl]pyrazole is sourced from PubChem (CID 59685613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).