iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine

C31H20IrN4-2 — CID 168821922

IUPACiridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
SMILES[C-]#[N+]c1cc(C#N)[c-]c(-c2nccc(C)c2-c2ccccc2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H12N3.C11H8N.Ir/c1-14-8-9-23-20(19(14)16-6-4-3-5-7-16)17-10-15(13-21)11-18(12-17)22-2;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-12H,1H3;1-6,8-9H;/q2*-1;
InChIKeyDEMNMGOSWYHDCN-UHFFFAOYSA-N
MW640.75 g/mol
LogP7.49
Rot. Bonds3

About iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine

iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine (PubChem CID 168821922) has the molecular formula C31H20IrN4-2 and a molecular weight of 640.75 g/mol. Its IUPAC name is iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine.

Molecular Properties

Compound Nameiridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
PubChem CID168821922
Molecular FormulaC31H20IrN4-2
Molecular Weight640.75 g/mol
Exact Mass641.13
IUPAC Nameiridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
SMILES[C-]#[N+]c1cc(C#N)[c-]c(-c2nccc(C)c2-c2ccccc2)c1.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C20H12N3.C11H8N.Ir/c1-14-8-9-23-20(19(14)16-6-4-3-5-7-16)17-10-15(13-21)11-18(12-17)22-2;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-12H,1H3;1-6,8-9H;/q2*-1;
InChIKeyDEMNMGOSWYHDCN-UHFFFAOYSA-N
XLogP7.49
TPSA53.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500640.75
LogP ≤ 57.49
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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Launch Full Analysis

Related Compounds

iridium;3-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
CID 168821560
iridium;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;4-methyl-3-phenyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyridine;2-phenylpyridine
CID 168822117
2,3-diisocyano-4-(5-methyl-4-phenyl-2-pyridinyl)benzene-5-ide-1-carbonitrile;iridium;2-phenylpyridine
CID 168821652
iridium;4-methyl-5-phenyl-2-phenylpyridine;phenylbenzene;2-phenylpyridine
CID 164769072
iridium;2-(2-methylphenyl)-4-phenylpyridine;2-phenylpyridine
CID 166502440
2-(3-isocyanophenyl)-4-methyl-3-phenylpyridine
CID 168821568
iridium;tris(2-phenylpyridine)
CID 23386734
4-ethyl-2-(4-ethyl-2-pyridinyl)pyridine;iridium;bis(2-phenylpyridine)
CID 172511088
pentakis(iridium);2-(3-isocyanobenzene-6-id-1-yl)-6-methylpyridine;tetrakis(2-[3-(4-isocyanophenyl)benzene-6-id-1-yl]-6-methylpyridine);2-methyl-6-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-[3-(4-methylphenyl)benzene-6-id-1-yl]pyridine;4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;4-[3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]benzonitrile;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 159806312
iridium;2-[3-(3-isocyanophenyl)benzene-6-id-1-yl]pyridine
CID 58401094
iridium;1-methyl-2-phenylbenzene-3-ide;bis(2-phenylpyridine)
CID 168726074

Frequently Asked Questions

What is the IUPAC name of iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine?
The IUPAC name of iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine (CID 168821922) is iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine.
What is the SMILES notation for iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine?
The canonical SMILES for iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine is [C-]#[N+]c1cc(C#N)[c-]c(-c2nccc(C)c2-c2ccccc2)c1.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine?
The InChIKey is DEMNMGOSWYHDCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H12N3.C11H8N.Ir/c1-14-8-9-23-20(19(14)16-6-4-3-5-7-16)17-10-15(13-21)11-18(12-17)22-2;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h3-9,11-12H,1H3;1-6,8-9H;/q2*-1;.
What are the key properties of iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine?
iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine has a molecular weight of 640.75 g/mol, XLogP of 7.49, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine is sourced from PubChem (CID 168821922), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).