bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride

C39H35Cl2Ir2N9-4 — CID 158730551

IUPACbis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride
SMILESCN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.C[n+]1cn(-c2ccccc2)c2[nH+]cccc21.[Cl-].[Cl-].[Ir].[Ir]
InChIInChI=1S/C13H12N3.2C13H11N3.2ClH.2Ir/c3*1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;;;;/h2-10H,1H3;2*2-6,8-10H,1H3;2*1H;;/q+1;2*-2;;;;/p-1
InChIKeyJUNDBXYESJQAMM-UHFFFAOYSA-M
MW1085.11 g/mol
LogP0.45
Rot. Bonds3

About bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride

bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride (PubChem CID 158730551) has the molecular formula C39H35Cl2Ir2N9-4 and a molecular weight of 1085.11 g/mol. Its IUPAC name is bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride.

Molecular Properties

Compound Namebis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride
PubChem CID158730551
Molecular FormulaC39H35Cl2Ir2N9-4
Molecular Weight1085.11 g/mol
Exact Mass1085.17
IUPAC Namebis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride
SMILESCN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.C[n+]1cn(-c2ccccc2)c2[nH+]cccc21.[Cl-].[Cl-].[Ir].[Ir]
InChIInChI=1S/C13H12N3.2C13H11N3.2ClH.2Ir/c3*1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;;;;/h2-10H,1H3;2*2-6,8-10H,1H3;2*1H;;/q+1;2*-2;;;;/p-1
InChIKeyJUNDBXYESJQAMM-UHFFFAOYSA-M
XLogP0.45
TPSA61.69 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001085.11
LogP ≤ 50.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

N-(1H-benzimidazol-2-ylmethyl)-2-piperazin-1-yl-9-pyridin-3-ylpurin-6-amine
CID 145973723
2-(2-Cyclopropylpyrimidin-4-yl)-5-(3-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-yl)piperidin-1-yl)-3H-imidazo[4,5-b]pyridine
CID 89857053
2-(2-cyclopropylpyrimidin-4-yl)-5-[(3R)-3-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-yl)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine
CID 89857089
N-(1H-benzimidazol-2-ylmethyl)-2-(4-methylpiperazin-1-yl)-9-pyridin-3-ylpurin-6-amine
CID 145967991
2-(2-cyclopropylpyrimidin-4-yl)-5-[(3S)-3-(6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-3-yl)piperidin-1-yl]-1H-imidazo[4,5-b]pyridine
CID 117966557
3-Methyl-5-(1-methylimidazol-2-yl)-2,4-diaza-1-azanidacyclopenta-2,4-diene;3-methyl-5-(1-phenylimidazol-2-yl)-2,4-diaza-1-azanidacyclopenta-2,4-diene;3-methyl-5-(1-propan-2-ylimidazol-2-yl)-2,4-diaza-1-azanidacyclopenta-2,4-diene;tris(platinum(2+));tris(2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
CID 157321857
N-(1H-benzimidazol-2-ylmethyl)-9-propan-2-yl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117079615
N-(1H-benzimidazol-2-ylmethyl)-9-phenyl-2-(4-pyridin-2-ylpiperazin-1-yl)purin-6-amine
CID 117086304
2-N-(1H-benzimidazol-2-ylmethyl)-4-N,4-N-diethyl-6-(4-pyridin-2-ylpiperazin-1-yl)-1,3,5-triazine-2,4-diamine
CID 117090358
13 5-(1-Methylpiperidin-4-yl)-2-(4-(2-(6-methylpyridin-2-yl)-6,7-dihydro-5H-pyrrolo[1,2-a]imidazol-3-yl)pyridin-2-yl)-1,4,5,6-tetrahydropyrrolo[3,4-d]imidazole
CID 176356771
[ppy2IrNEt]+Br-
CID 73330349
[ppy2IrNH]+Br-
CID 73330352

Frequently Asked Questions

What is the IUPAC name of bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride?
The IUPAC name of bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride (CID 158730551) is bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride.
What is the SMILES notation for bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride?
The canonical SMILES for bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride is CN1[CH-]N(c2[c-]cccc2)c2ncccc21.CN1[CH-]N(c2[c-]cccc2)c2ncccc21.C[n+]1cn(-c2ccccc2)c2[nH+]cccc21.[Cl-].[Cl-].[Ir].[Ir].
What is the InChIKey of bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride?
The InChIKey is JUNDBXYESJQAMM-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H12N3.2C13H11N3.2ClH.2Ir/c3*1-15-10-16(11-6-3-2-4-7-11)13-12(15)8-5-9-14-13;;;;/h2-10H,1H3;2*2-6,8-10H,1H3;2*1H;;/q+1;2*-2;;;;/p-1.
What are the key properties of bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride?
bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride has a molecular weight of 1085.11 g/mol, XLogP of 0.45, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis(iridium);1-methyl-3-phenylimidazo[4,5-b]pyridine-1,4-diium;bis(1-methyl-3-phenyl-2H-imidazo[4,5-b]pyridin-2-ide);dichloride is sourced from PubChem (CID 158730551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).