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

C35H44IrN9 — CID 59685676

IUPACiridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole
SMILESCn1cc(C(C)(C)n2[c-]ccc2)[c-]c1C(C)(C)n1cccn1.Cn1cc(C(C)(C)n2cccn2)[c-]c1C(C)(C)n1cccn1.[Ir+3]
InChIInChI=1S/C18H22N4.C17H22N5.Ir/c1-17(2,21-10-6-7-11-21)15-13-16(20(5)14-15)18(3,4)22-12-8-9-19-22;1-16(2,21-10-6-8-18-21)14-12-15(20(5)13-14)17(3,4)22-11-7-9-19-22;/h6-10,12,14H,1-5H3;6-11,13H,1-5H3;/q-2;-1;+3
InChIKeyGPDSCEWJKPHCTM-UHFFFAOYSA-N
MW783.02 g/mol
LogP5.97
Rot. Bonds8

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

iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole (PubChem CID 59685676) has the molecular formula C35H44IrN9 and a molecular weight of 783.02 g/mol. Its IUPAC name is iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole.

Molecular Properties

Compound Nameiridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole
PubChem CID59685676
Molecular FormulaC35H44IrN9
Molecular Weight783.02 g/mol
Exact Mass783.33
IUPAC Nameiridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole
SMILESCn1cc(C(C)(C)n2[c-]ccc2)[c-]c1C(C)(C)n1cccn1.Cn1cc(C(C)(C)n2cccn2)[c-]c1C(C)(C)n1cccn1.[Ir+3]
InChIInChI=1S/C18H22N4.C17H22N5.Ir/c1-17(2,21-10-6-7-11-21)15-13-16(20(5)14-15)18(3,4)22-12-8-9-19-22;1-16(2,21-10-6-8-18-21)14-12-15(20(5)13-14)17(3,4)22-11-7-9-19-22;/h6-10,12,14H,1-5H3;6-11,13H,1-5H3;/q-2;-1;+3
InChIKeyGPDSCEWJKPHCTM-UHFFFAOYSA-N
XLogP5.97
TPSA68.25 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500783.02
LogP ≤ 55.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole?
The IUPAC name of iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole (CID 59685676) is iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole.
What is the SMILES notation for iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole?
The canonical SMILES for iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole is Cn1cc(C(C)(C)n2[c-]ccc2)[c-]c1C(C)(C)n1cccn1.Cn1cc(C(C)(C)n2cccn2)[c-]c1C(C)(C)n1cccn1.[Ir+3].
What is the InChIKey of iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole?
The InChIKey is GPDSCEWJKPHCTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4.C17H22N5.Ir/c1-17(2,21-10-6-7-11-21)15-13-16(20(5)14-15)18(3,4)22-12-8-9-19-22;1-16(2,21-10-6-8-18-21)14-12-15(20(5)13-14)17(3,4)22-11-7-9-19-22;/h6-10,12,14H,1-5H3;6-11,13H,1-5H3;/q-2;-1;+3.
What are the key properties of iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole?
iridium(3+);1-[2-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole has a molecular weight of 783.02 g/mol, XLogP of 5.97, 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-[1-methyl-2-(2-pyrazol-1-ylpropan-2-yl)-3H-pyrrol-3-id-4-yl]propan-2-yl]pyrazole;1-[2-[1-methyl-4-[2-(2H-pyrrol-2-id-1-yl)propan-2-yl]-3H-pyrrol-3-id-2-yl]propan-2-yl]pyrazole is sourced from PubChem (CID 59685676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).