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

C27H28IrN9 — CID 59685649

IUPACiridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole
SMILESCn1cc(Cn2cccn2)[c-]c1Cn1[c-]ccc1.Cn1cc(Cn2cccn2)[c-]c1Cn1cccn1.[Ir+3]
InChIInChI=1S/C14H14N4.C13H14N5.Ir/c1-16-10-13(11-18-8-4-5-15-18)9-14(16)12-17-6-2-3-7-17;1-16-9-12(10-17-6-2-4-14-17)8-13(16)11-18-7-3-5-15-18;/h2-6,8,10H,11-12H2,1H3;2-7,9H,10-11H2,1H3;/q-2;-1;+3
InChIKeyZAEAMCPMNUPUCM-UHFFFAOYSA-N
MW670.80 g/mol
LogP3.03
Rot. Bonds8

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

iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole (PubChem CID 59685649) has the molecular formula C27H28IrN9 and a molecular weight of 670.80 g/mol. Its IUPAC name is iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole.

Molecular Properties

Compound Nameiridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole
PubChem CID59685649
Molecular FormulaC27H28IrN9
Molecular Weight670.80 g/mol
Exact Mass671.21
IUPAC Nameiridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole
SMILESCn1cc(Cn2cccn2)[c-]c1Cn1[c-]ccc1.Cn1cc(Cn2cccn2)[c-]c1Cn1cccn1.[Ir+3]
InChIInChI=1S/C14H14N4.C13H14N5.Ir/c1-16-10-13(11-18-8-4-5-15-18)9-14(16)12-17-6-2-3-7-17;1-16-9-12(10-17-6-2-4-14-17)8-13(16)11-18-7-3-5-15-18;/h2-6,8,10H,11-12H2,1H3;2-7,9H,10-11H2,1H3;/q-2;-1;+3
InChIKeyZAEAMCPMNUPUCM-UHFFFAOYSA-N
XLogP3.03
TPSA68.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500670.80
LogP ≤ 53.03
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-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole?
The IUPAC name of iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole (CID 59685649) is iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole.
What is the SMILES notation for iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole?
The canonical SMILES for iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole is Cn1cc(Cn2cccn2)[c-]c1Cn1[c-]ccc1.Cn1cc(Cn2cccn2)[c-]c1Cn1cccn1.[Ir+3].
What is the InChIKey of iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole?
The InChIKey is ZAEAMCPMNUPUCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N4.C13H14N5.Ir/c1-16-10-13(11-18-8-4-5-15-18)9-14(16)12-17-6-2-3-7-17;1-16-9-12(10-17-6-2-4-14-17)8-13(16)11-18-7-3-5-15-18;/h2-6,8,10H,11-12H2,1H3;2-7,9H,10-11H2,1H3;/q-2;-1;+3.
What are the key properties of iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole?
iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole has a molecular weight of 670.80 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for iridium(3+);1-[[1-methyl-2-(pyrazol-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole;1-[[1-methyl-2-(2H-pyrrol-2-id-1-ylmethyl)-3H-pyrrol-3-id-4-yl]methyl]pyrazole is sourced from PubChem (CID 59685649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).