2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine

C32H19IrN5-2 — CID 168821652

IUPAC2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine
SMILES[C-]#[N+]c1c(-c2cc(-c3ccccc3)c(C)cn2)[c-]cc(C#N)c1[N+]#[C-].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H11N4.C11H8N.Ir/c1-14-13-25-19(11-18(14)15-7-5-4-6-8-15)17-10-9-16(12-22)20(23-2)21(17)24-3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11,13H,1H3;1-6,8-9H;/q2*-1;
InChIKeyNKZQYFVIUZVBNV-UHFFFAOYSA-N
MW665.76 g/mol
LogP8.04
Rot. Bonds3

About 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine

2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine (PubChem CID 168821652) has the molecular formula C32H19IrN5-2 and a molecular weight of 665.76 g/mol. Its IUPAC name is 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine
PubChem CID168821652
Molecular FormulaC32H19IrN5-2
Molecular Weight665.76 g/mol
Exact Mass666.13
IUPAC Name2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine
SMILES[C-]#[N+]c1c(-c2cc(-c3ccccc3)c(C)cn2)[c-]cc(C#N)c1[N+]#[C-].[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C21H11N4.C11H8N.Ir/c1-14-13-25-19(11-18(14)15-7-5-4-6-8-15)17-10-9-16(12-22)20(23-2)21(17)24-3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11,13H,1H3;1-6,8-9H;/q2*-1;
InChIKeyNKZQYFVIUZVBNV-UHFFFAOYSA-N
XLogP8.04
TPSA58.29 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500665.76
LogP ≤ 58.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

iridium;3-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
CID 168821560
iridium;5-methyl-4-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168821808
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
6,10-dihydro-5H-imidazo[2,1-a]isoquinolin-10-ide;2,3-diisocyano-4-(4-methyl-5-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium
CID 168822045
2-(4-fluorobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;iridium;2-phenylpyridine
CID 168821649
iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
CID 168821922
2-(3H-dibenzofuran-3-id-2-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500159
iridium;4-methyl-5-phenyl-2-(2,3,5-trifluorobenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168822016
iridium;5-methyl-4-phenyl-2-phenylpyridine;4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 153412535
4-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-1,2-dicarbonitrile
CID 168821657
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106

Frequently Asked Questions

What is the IUPAC name of 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine?
The IUPAC name of 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine (CID 168821652) is 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine.
What is the SMILES notation for 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine?
The canonical SMILES for 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine is [C-]#[N+]c1c(-c2cc(-c3ccccc3)c(C)cn2)[c-]cc(C#N)c1[N+]#[C-].[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine?
The InChIKey is NKZQYFVIUZVBNV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H11N4.C11H8N.Ir/c1-14-13-25-19(11-18(14)15-7-5-4-6-8-15)17-10-9-16(12-22)20(23-2)21(17)24-3;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-9,11,13H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine?
2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine has a molecular weight of 665.76 g/mol, XLogP of 8.04, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine is sourced from PubChem (CID 168821652), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).