4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene

C31H24IrN — CID 162487319

IUPAC4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
SMILESCc1cc(C)cc(-c2ccnc(-c3[c-]cccc3)c2)c1.[Ir+3].[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C19H16N.C12H8.Ir/c1-14-10-15(2)12-18(11-14)17-8-9-20-19(13-17)16-6-4-3-5-7-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h3-6,8-13H,1-2H3;1-7,9H;/q-1;-2;+3
InChIKeyZNEWJVQSPUJTCF-UHFFFAOYSA-N
MW602.76 g/mol
LogP7.78
Rot. Bonds3

About 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene

4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene (PubChem CID 162487319) has the molecular formula C31H24IrN and a molecular weight of 602.76 g/mol. Its IUPAC name is 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene.

Molecular Properties

Compound Name4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
PubChem CID162487319
Molecular FormulaC31H24IrN
Molecular Weight602.76 g/mol
Exact Mass603.15
IUPAC Name4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene
SMILESCc1cc(C)cc(-c2ccnc(-c3[c-]cccc3)c2)c1.[Ir+3].[c-]1ccccc1-c1[c-]cccc1
InChIInChI=1S/C19H16N.C12H8.Ir/c1-14-10-15(2)12-18(11-14)17-8-9-20-19(13-17)16-6-4-3-5-7-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h3-6,8-13H,1-2H3;1-7,9H;/q-1;-2;+3
InChIKeyZNEWJVQSPUJTCF-UHFFFAOYSA-N
XLogP7.78
TPSA12.89 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.76
LogP ≤ 57.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

iridium;4-(5-methyl-2-pyridinyl)-2-phenylpyridine;2-phenylpyridine
CID 166035043
iridium;5-methyl-2-(4-methylbenzene-6-id-1-yl)pyridine;4-phenyl-2-phenylpyridine
CID 176756153
iridium;pentane-2,4-diol;bis(4-phenyl-2-phenylpyridine)
CID 153309687
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
2-(3-bromobenzene-6-id-1-yl)-4-methylpyridine;iridium(3+);1-methyl-3-phenylbenzene-4-ide
CID 162483813
3-(3,5-dimethylphenyl)-1-phenylpyrazole;iridium;2-phenylpyridine
CID 170539583
2,4-diphenylpyridine;iridium;iridium(3+);methanol;4-phenyl-2-phenylpyridine;tris(2-phenyl-5-propan-2-ylpyridine)
CID 160553096
4-[4-[4-(1-deuteriocyclohexyl)phenyl]phenyl]-2-phenylpyridine;4-[4-(1-deuteriocyclohexyl)phenyl]-2-phenylpyridine;pentakis(iridium(3+));tris(2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine);2-[3-[4-(4-methylphenyl)phenyl]benzene-6-id-1-yl]pyridine;tris(4-(4-methylphenyl)-2-phenylpyridine);2-[3-(4-phenylphenyl)benzene-6-id-1-yl]pyridine;pentakis(2-phenylpyridine)
CID 161113243
iridium;trimethyl-(2-phenyl-4-pyridinyl)phosphanium
CID 59782046
3-[4-(3,5-dimethylphenyl)phenyl]-1-phenylpyrazole;iridium;2-phenylpyridine
CID 170539200
4-(5,19-dimethyl-10,14-dioxapentacyclo[11.7.0.03,11.04,9.015,20]icosa-1(13),2,4,6,8,11,15,17,19-nonaen-2-yl)-2-phenylpyridine;iridium
CID 164802657
5-(4-fluoro-2-methylphenyl)-2-phenylpyridine;tris(iridium);4-(4-methylphenyl)-2-phenylpyridine;tris(5-methyl-2-phenylpyridine);4-phenyl-2-phenylpyridine
CID 158360388

Frequently Asked Questions

What is the IUPAC name of 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene?
The IUPAC name of 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene (CID 162487319) is 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene.
What is the SMILES notation for 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene?
The canonical SMILES for 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene is Cc1cc(C)cc(-c2ccnc(-c3[c-]cccc3)c2)c1.[Ir+3].[c-]1ccccc1-c1[c-]cccc1.
What is the InChIKey of 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene?
The InChIKey is ZNEWJVQSPUJTCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H16N.C12H8.Ir/c1-14-10-15(2)12-18(11-14)17-8-9-20-19(13-17)16-6-4-3-5-7-16;1-3-7-11(8-4-1)12-9-5-2-6-10-12;/h3-6,8-13H,1-2H3;1-7,9H;/q-1;-2;+3.
What are the key properties of 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene?
4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene has a molecular weight of 602.76 g/mol, XLogP of 7.78, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3,5-dimethylphenyl)-2-phenylpyridine;iridium(3+);phenylbenzene is sourced from PubChem (CID 162487319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).