iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid

C26H21IrN5O2-2 — CID 58898333

IUPACiridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid
SMILESCn1ccnc1-c1[c-]c(-c2nccn2C)ccc1.O=C(O)c1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C14H13N4.C12H8NO2.Ir/c1-17-8-6-15-13(17)11-4-3-5-12(10-11)14-16-7-9-18(14)2;14-12(15)11-8-4-7-10(13-11)9-5-2-1-3-6-9;/h3-9H,1-2H3;1-5,7-8H,(H,14,15);/q2*-1;
InChIKeyPLFJEBMRKAOHJI-UHFFFAOYSA-N
MW627.70 g/mol
LogP4.53
Rot. Bonds4

About iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid

iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid (PubChem CID 58898333) has the molecular formula C26H21IrN5O2-2 and a molecular weight of 627.70 g/mol. Its IUPAC name is iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid.

Molecular Properties

Compound Nameiridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid
PubChem CID58898333
Molecular FormulaC26H21IrN5O2-2
Molecular Weight627.70 g/mol
Exact Mass628.13
IUPAC Nameiridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid
SMILESCn1ccnc1-c1[c-]c(-c2nccn2C)ccc1.O=C(O)c1cccc(-c2[c-]cccc2)n1.[Ir]
InChIInChI=1S/C14H13N4.C12H8NO2.Ir/c1-17-8-6-15-13(17)11-4-3-5-12(10-11)14-16-7-9-18(14)2;14-12(15)11-8-4-7-10(13-11)9-5-2-1-3-6-9;/h3-9H,1-2H3;1-5,7-8H,(H,14,15);/q2*-1;
InChIKeyPLFJEBMRKAOHJI-UHFFFAOYSA-N
XLogP4.53
TPSA85.83 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500627.70
LogP ≤ 54.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

iridium;6-phenylpyridine-2-carboxylic acid;1-(3-pyrazol-1-ylbenzene-2-id-1-yl)pyrazole
CID 58898340
2,6-dimethyl-3-(1-methylimidazol-2-yl)-4H-pyridin-4-ide;tetrakis(iridium);1-methyl-2-phenylimidazole;1-phenylpyrazole;tris(2-phenylpyridine);pyridine-2-carboxylic acid
CID 158456624
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
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CID 58163263
3,4-dimethyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426416
4-(2,4-difluorobenzene-6-id-1-yl)-1-methylimidazole;pentakis(iridium);1-methyl-2-(2-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(3-phenylbenzene-2-id-1-yl)imidazole;1-methyl-2-(3-phenylbenzene-6-id-1-yl)imidazole;1-methyl-2-(4-phenylbenzene-6-id-1-yl)imidazole;pyridine-2-carboxylic acid
CID 160755975
1-methyl-2-[3-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]oxybenzene-2-id-1-yl]imidazole;palladium(2+)
CID 162451604
iridium;(9R)-9-phenyl-9-(6-phenyl-2-pyridinyl)indeno[2,1-b]pyridine;pyridine-2-carboxylic acid
CID 170514326
iridium;1-methyl-4-phenyl-2-phenylimidazole;2-phenylpyridine
CID 170539604
4-tert-butyl-3-methyl-5-phenyl-1,2,4-triazole;iridium;pyridine-2-carboxylic acid
CID 58426418
iridium;oxalic acid;2-phenyl-1-(2,4,6-trimethylphenyl)imidazole
CID 153499828
chloroplatinum(1+);2-(1-methylimidazol-2-yl)-6-(2-phenylpropan-2-yl)pyridine
CID 140804372

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid?
The IUPAC name of iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid (CID 58898333) is iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid.
What is the SMILES notation for iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid?
The canonical SMILES for iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid is Cn1ccnc1-c1[c-]c(-c2nccn2C)ccc1.O=C(O)c1cccc(-c2[c-]cccc2)n1.[Ir].
What is the InChIKey of iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid?
The InChIKey is PLFJEBMRKAOHJI-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N4.C12H8NO2.Ir/c1-17-8-6-15-13(17)11-4-3-5-12(10-11)14-16-7-9-18(14)2;14-12(15)11-8-4-7-10(13-11)9-5-2-1-3-6-9;/h3-9H,1-2H3;1-5,7-8H,(H,14,15);/q2*-1;.
What are the key properties of iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid?
iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid has a molecular weight of 627.70 g/mol, XLogP of 4.53, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid is sourced from PubChem (CID 58898333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).