iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine

C54H38IrN4-2 — CID 171766422

IUPACiridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine
SMILESCc1ccc2c(c1)c(-c1cc(-c3ccncc3)cc(-c3cc(-c4ccccn4)[c-]cc3C)c1)cc1ncccc12.[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1
InChIInChI=1S/C37H26N3.C17H12N.Ir/c1-24-8-11-31-32-6-5-15-40-37(32)23-34(35(31)18-24)30-20-28(26-12-16-38-17-13-26)19-29(21-30)33-22-27(10-9-25(33)2)36-7-3-4-14-39-36;1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;/h3-9,11-23H,1-2H3;1-10,12-13H;/q2*-1;
InChIKeyANPGFDYIJPXKGK-UHFFFAOYSA-N
MW935.14 g/mol
LogP13.48
Rot. Bonds6

About iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine

iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine (PubChem CID 171766422) has the molecular formula C54H38IrN4-2 and a molecular weight of 935.14 g/mol. Its IUPAC name is iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine.

Molecular Properties

Compound Nameiridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine
PubChem CID171766422
Molecular FormulaC54H38IrN4-2
Molecular Weight935.14 g/mol
Exact Mass935.27
IUPAC Nameiridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine
SMILESCc1ccc2c(c1)c(-c1cc(-c3ccncc3)cc(-c3cc(-c4ccccn4)[c-]cc3C)c1)cc1ncccc12.[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1
InChIInChI=1S/C37H26N3.C17H12N.Ir/c1-24-8-11-31-32-6-5-15-40-37(32)23-34(35(31)18-24)30-20-28(26-12-16-38-17-13-26)19-29(21-30)33-22-27(10-9-25(33)2)36-7-3-4-14-39-36;1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;/h3-9,11-23H,1-2H3;1-10,12-13H;/q2*-1;
InChIKeyANPGFDYIJPXKGK-UHFFFAOYSA-N
XLogP13.48
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500935.14
LogP ≤ 513.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

2,8-dimethyl-6-[6-[2-methyl-5-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine
CID 171766330
6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-2-methylbenzo[f]quinoline;iridium;2-phenylpyridine
CID 171766322
2,9-dimethyl-6-[6-(3-pyridin-2-ylbenzene-4-id-1-yl)pyrazin-2-yl]benzo[f]quinoline;iridium;2-(2-phenylbenzene-6-id-1-yl)pyridine
CID 171766140
8-methyl-6-[3-(2-methyl-5-pyridin-2-ylphenyl)-5-pyridin-2-ylphenyl]benzo[f]quinoline
CID 171766128
iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine
CID 171766173
6-[3-tert-butyl-5-(2-methyl-5-pyridin-2-ylphenyl)phenyl]-8-methylbenzo[f]quinoline
CID 171766132
iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
CID 171751522
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)-4-phenylpyridine;2-(3-phenanthren-9-ylbenzene-6-id-1-yl)pyridine
CID 172506624
6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2,4-dimethylphenyl]-8-phenylbenzo[f]quinoline;iridium;2-phenylpyridine
CID 171766350
6-[2,4-dimethyl-3-(3-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-8-pyridin-3-ylbenzo[f]quinoline;iridium;2-phenylpyridine
CID 171766354
2,6-diphenyl-4-[2-(11-phenyltriphenylen-2-yl)phenyl]pyridine;2-[3-[3-(11-methyltriphenylen-2-yl)phenyl]-5-pyridin-3-ylphenyl]pyridine;2-[2-(7-phenyltriphenylen-2-yl)phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine;2-[3-[3-(11-phenyltriphenylen-2-yl)phenyl]phenyl]-4,6-dipyridin-4-yl-1,3,5-triazine;4-[3-[3-[3-(11-phenyltriphenylen-2-yl)phenyl]phenyl]-5-pyridin-4-ylphenyl]pyridine;4-[3-pyridin-4-yl-5-(2-triphenylen-2-ylphenyl)phenyl]pyridine
CID 163544113
2-[3-pyridin-3-yl-5-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyridine;3-[3-pyridin-3-yl-5-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyridine;4-[3-pyridin-4-yl-5-[2-(2-triphenylen-2-ylphenyl)phenyl]phenyl]pyridine
CID 161303910

Frequently Asked Questions

What is the IUPAC name of iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine?
The IUPAC name of iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine (CID 171766422) is iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine.
What is the SMILES notation for iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine?
The canonical SMILES for iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine is Cc1ccc2c(c1)c(-c1cc(-c3ccncc3)cc(-c3cc(-c4ccccn4)[c-]cc3C)c1)cc1ncccc12.[Ir].[c-]1cccc(-c2ccccc2)c1-c1ccccn1.
What is the InChIKey of iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine?
The InChIKey is ANPGFDYIJPXKGK-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H26N3.C17H12N.Ir/c1-24-8-11-31-32-6-5-15-40-37(32)23-34(35(31)18-24)30-20-28(26-12-16-38-17-13-26)19-29(21-30)33-22-27(10-9-25(33)2)36-7-3-4-14-39-36;1-2-8-14(9-3-1)15-10-4-5-11-16(15)17-12-6-7-13-18-17;/h3-9,11-23H,1-2H3;1-10,12-13H;/q2*-1;.
What are the key properties of iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine?
iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine has a molecular weight of 935.14 g/mol, XLogP of 13.48, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;8-methyl-6-[3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)-5-pyridin-4-ylphenyl]benzo[f]quinoline;2-(2-phenylbenzene-6-id-1-yl)pyridine is sourced from PubChem (CID 171766422), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).