iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine

C21H17IrN2- — CID 176849300

IUPACiridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine
SMILES[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]cccc3)c(C)c2C)c1.[Ir]
InChIInChI=1S/C21H17N2.Ir/c1-14-10-11-18(22-4)12-19(14)20-13-23-21(16(3)15(20)2)17-8-6-5-7-9-17;/h5-8,10-13H,1-3H3;/q-1;
InChIKeyABKCYUSIGFGCAH-UHFFFAOYSA-N
MW489.60 g/mol
LogP5.69
Rot. Bonds2

About iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine

iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine (PubChem CID 176849300) has the molecular formula C21H17IrN2- and a molecular weight of 489.60 g/mol. Its IUPAC name is iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine.

Molecular Properties

Compound Nameiridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine
PubChem CID176849300
Molecular FormulaC21H17IrN2-
Molecular Weight489.60 g/mol
Exact Mass490.10
IUPAC Nameiridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine
SMILES[C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]cccc3)c(C)c2C)c1.[Ir]
InChIInChI=1S/C21H17N2.Ir/c1-14-10-11-18(22-4)12-19(14)20-13-23-21(16(3)15(20)2)17-8-6-5-7-9-17;/h5-8,10-13H,1-3H3;/q-1;
InChIKeyABKCYUSIGFGCAH-UHFFFAOYSA-N
XLogP5.69
TPSA17.25 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500489.60
LogP ≤ 55.69
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;2-(3-isocyanobenzene-6-id-1-yl)-4-methyl-5-phenylpyridine;2-phenylpyridine
CID 168821601
iridium;5-(3-isocyanophenyl)-4-methyl-2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 176849305
3,5-dimethyl-2-phenylpyrazine;iridium
CID 58894530
iridium;methanol;4-methyl-5-phenyl-2-phenylpyridine
CID 58435106
5-(5-isocyano-2-methylphenyl)-2-[3-phenyl-4-(trideuteriomethyl)phenyl]pyridine
CID 176849268
iridium;4-phenyl-1-phenylisoquinoline
CID 58240172
iridium;5-(2-methylphenyl)-2-phenylpyridine;2-phenylpyridine
CID 58435113
iridium;2-methyl-5-(6-phenyl-3-pyridinyl)pyrimidine
CID 58261672
iridium;3-isocyano-5-(5-methyl-4-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
CID 168821560
iridium;3-isocyano-5-(4-methyl-3-phenyl-2-pyridinyl)benzene-6-ide-1-carbonitrile;2-phenylpyridine
CID 168821922
1-isocyano-4-(2-methylphenyl)benzene
CID 20586732
iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166574327

Frequently Asked Questions

What is the IUPAC name of iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine?
The IUPAC name of iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine (CID 176849300) is iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine.
What is the SMILES notation for iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine?
The canonical SMILES for iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine is [C-]#[N+]c1ccc(C)c(-c2cnc(-c3[c-]cccc3)c(C)c2C)c1.[Ir].
What is the InChIKey of iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine?
The InChIKey is ABKCYUSIGFGCAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H17N2.Ir/c1-14-10-11-18(22-4)12-19(14)20-13-23-21(16(3)15(20)2)17-8-6-5-7-9-17;/h5-8,10-13H,1-3H3;/q-1;.
What are the key properties of iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine?
iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine has a molecular weight of 489.60 g/mol, XLogP of 5.69, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-(5-isocyano-2-methylphenyl)-3,4-dimethyl-2-phenylpyridine is sourced from PubChem (CID 176849300), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).