iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine

C42H30IrN4-2 — CID 171766173

IUPACiridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1-c1cc(-c2cc3ncccc3c3cccnc23)ccc1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H22N3.C11H8N.Ir/c1-20-10-12-22(28-19-30-24(7-5-15-33-30)25-8-6-16-34-31(25)28)17-26(20)27-18-23(13-11-21(27)2)29-9-3-4-14-32-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14-19H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyGCYLGUAYUAFQMD-UHFFFAOYSA-N
MW782.95 g/mol
LogP10.14
Rot. Bonds4

About iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine

iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine (PubChem CID 171766173) has the molecular formula C42H30IrN4-2 and a molecular weight of 782.95 g/mol. Its IUPAC name is iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine
PubChem CID171766173
Molecular FormulaC42H30IrN4-2
Molecular Weight782.95 g/mol
Exact Mass783.21
IUPAC Nameiridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine
SMILESCc1c[c-]c(-c2ccccn2)cc1-c1cc(-c2cc3ncccc3c3cccnc23)ccc1C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C31H22N3.C11H8N.Ir/c1-20-10-12-22(28-19-30-24(7-5-15-33-30)25-8-6-16-34-31(25)28)17-26(20)27-18-23(13-11-21(27)2)29-9-3-4-14-32-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14-19H,1-2H3;1-6,8-9H;/q2*-1;
InChIKeyGCYLGUAYUAFQMD-UHFFFAOYSA-N
XLogP10.14
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500782.95
LogP ≤ 510.14
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

iridium;5-(4-methylphenyl)-8-(2-phenyl-5-pyridin-2-ylbenzene-4-id-1-yl)quinoline;4-methyl-2-phenylpyridine
CID 171751522
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
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
6-[3-[3-(4,5-dimethyl-2-pyridinyl)benzene-4-id-1-yl]-2-methylphenyl]-8-pyridin-2-ylbenzo[f]quinoline;iridium;2-phenylpyridine
CID 171766152
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
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
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
8-methyl-6-[3-(2-methyl-5-pyridin-2-ylphenyl)-5-pyridin-2-ylphenyl]benzo[f]quinoline
CID 171766128
iridium;tris(2-phenylpyridine)
CID 23386734
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
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

Frequently Asked Questions

What is the IUPAC name of iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine?
The IUPAC name of iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine (CID 171766173) is iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine.
What is the SMILES notation for iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine?
The canonical SMILES for iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine is Cc1c[c-]c(-c2ccccn2)cc1-c1cc(-c2cc3ncccc3c3cccnc23)ccc1C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine?
The InChIKey is GCYLGUAYUAFQMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H22N3.C11H8N.Ir/c1-20-10-12-22(28-19-30-24(7-5-15-33-30)25-8-6-16-34-31(25)28)17-26(20)27-18-23(13-11-21(27)2)29-9-3-4-14-32-29;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-12,14-19H,1-2H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine?
iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine has a molecular weight of 782.95 g/mol, XLogP of 10.14, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-[4-methyl-3-(2-methyl-5-pyridin-2-ylbenzene-4-id-1-yl)phenyl]-4,7-phenanthroline;2-phenylpyridine is sourced from PubChem (CID 171766173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).