iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine

C44H32IrN2-2 — CID 172506624

IUPACiridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.[Ir].[c-]1ccc(-c2cc3ccccc3c3ccccc23)cc1-c1ccccn1
InChIInChI=1S/C25H16N.C19H16N.Ir/c1-2-11-21-19(8-1)17-24(23-13-4-3-12-22(21)23)18-9-7-10-20(16-18)25-14-5-6-15-26-25;1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;/h1-9,11-17H;3-10,12-13H,1-2H3;/q2*-1;
InChIKeyANGJKJVSBJKVGF-UHFFFAOYSA-N
MW780.97 g/mol
LogP11.35
Rot. Bonds4

About iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine

iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine (PubChem CID 172506624) has the molecular formula C44H32IrN2-2 and a molecular weight of 780.97 g/mol. Its IUPAC name is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
PubChem CID172506624
Molecular FormulaC44H32IrN2-2
Molecular Weight780.97 g/mol
Exact Mass781.22
IUPAC Nameiridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
SMILESCc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.[Ir].[c-]1ccc(-c2cc3ccccc3c3ccccc23)cc1-c1ccccn1
InChIInChI=1S/C25H16N.C19H16N.Ir/c1-2-11-21-19(8-1)17-24(23-13-4-3-12-22(21)23)18-9-7-10-20(16-18)25-14-5-6-15-26-25;1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;/h1-9,11-17H;3-10,12-13H,1-2H3;/q2*-1;
InChIKeyANGJKJVSBJKVGF-UHFFFAOYSA-N
XLogP11.35
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500780.97
LogP ≤ 511.35
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

4-(2,2-dimethylpropyl)-5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506655
iridium;5-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;5-methyl-2-phenylpyridine
CID 172506604
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyrimidine
CID 140847547
2-[3-(2,5-dimethylphenyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);1-(3-methylbenzene-6-id-1-yl)isoquinoline;tetrakis(2-(3-methylbenzene-6-id-1-yl)pyridine);2-(4-methylbenzene-6-id-1-yl)pyridine;bis(5-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine);5-methyl-2-phenylpyridine
CID 160791944
4-(2,6-dimethylphenyl)-2-(3-naphtho[2,1-b][1]benzofuran-4-ylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine
CID 172506710
5-(2,2-dimethylpropyl)-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(4-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506483
iridium;4-methyl-2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine;2-phenyl-5-(trideuteriomethyl)pyridine
CID 172506536
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-phenylbenzo[f]isoquinoline
CID 59470354
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 164797511
iridium;9-[3-(3-phenanthren-9-ylphenyl)phenyl]phenanthrene;2-phenylpyridine
CID 161320383
iridium;2-(3H-phenanthren-3-id-2-yl)pyridine;trimethyl-[6-(4-methyl-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 164792166
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine?
The IUPAC name of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine (CID 172506624) is iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine is Cc1c[c-]c(-c2cc(-c3ccccc3)c(C)cn2)cc1.[Ir].[c-]1ccc(-c2cc3ccccc3c3ccccc23)cc1-c1ccccn1.
What is the InChIKey of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine?
The InChIKey is ANGJKJVSBJKVGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H16N.C19H16N.Ir/c1-2-11-21-19(8-1)17-24(23-13-4-3-12-22(21)23)18-9-7-10-20(16-18)25-14-5-6-15-26-25;1-14-8-10-17(11-9-14)19-12-18(15(2)13-20-19)16-6-4-3-5-7-16;/h1-9,11-17H;3-10,12-13H,1-2H3;/q2*-1;.
What are the key properties of iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine?
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine has a molecular weight of 780.97 g/mol, XLogP of 11.35, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 172506624), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).