2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium

C22H19IrN4- — CID 161210926

IUPAC2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium
SMILESCc1ccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C)c(C)n1.[Ir]
InChIInChI=1S/C22H19N4.Ir/c1-15-9-7-8-12-19(15)22-25-24-21(18-10-5-4-6-11-18)26(22)20-14-13-16(2)23-17(20)3;/h4-10,12-14H,1-3H3;/q-1;
InChIKeyNFCZMQROTBKCHZ-UHFFFAOYSA-N
MW531.64 g/mol
LogP4.72
Rot. Bonds3

About 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium

2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium (PubChem CID 161210926) has the molecular formula C22H19IrN4- and a molecular weight of 531.64 g/mol. Its IUPAC name is 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium.

Molecular Properties

Compound Name2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium
PubChem CID161210926
Molecular FormulaC22H19IrN4-
Molecular Weight531.64 g/mol
Exact Mass532.12
IUPAC Name2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium
SMILESCc1ccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C)c(C)n1.[Ir]
InChIInChI=1S/C22H19N4.Ir/c1-15-9-7-8-12-19(15)22-25-24-21(18-10-5-4-6-11-18)26(22)20-14-13-16(2)23-17(20)3;/h4-10,12-14H,1-3H3;/q-1;
InChIKeyNFCZMQROTBKCHZ-UHFFFAOYSA-N
XLogP4.72
TPSA43.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.64
LogP ≤ 54.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-(3,5-diphenyl-1,2,4-triazol-4-yl)-2,6-dimethylpyridine
CID 130422868
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;iridium(3+);1-methyl-3-phenyl-2H-benzimidazol-2-ide
CID 140736391
4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-(2,6-dimethylphenyl)-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pent-2-ene-2,4-diol
CID 162287288
2,4-dimethyl-5-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyrimidine
CID 158673977
3-(2,3-dimethylphenyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;3-(2,3-dimethylphenyl)-4-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;bis(iridium);pentane-2,4-diol
CID 159381878
3,5-dimethyl-2-phenylpyrazine;iridium
CID 58894530
iridium;1-(2-methylphenyl)-5-phenyl-1,2,4-triazole
CID 140582460
bis(iridium);4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;4-[4-isocyano-2,6-bis(2-methylpropyl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;pentane-2,4-diol
CID 160566482
7-(2,6-dimethylphenyl)-1,11-dimethyl-6-phenyl-5,7-diazatetracyclo[9.2.2.02,10.04,8]pentadeca-2,4(8),5,9-tetraene;iridium
CID 140756565
4-(4-butyl-2-methylphenyl)-3-(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole;[4-[4-(4-tert-butylphenyl)-5-(2,6-dimethylphenyl)-1,2,4-triazol-3-yl]benzene-5-id-1-yl]-trimethylsilane;4-[2,6-di(propan-2-yl)phenyl]-3-(2-methylphenyl)-5-phenyl-1,2,4-triazole;tris(iridium)
CID 158588257
1-(2,6-dimethylphenyl)-2-phenyl-5-(trideuteriomethyl)benzimidazole;iridium
CID 59546951
iridium;phenylbenzene
CID 58599975

Frequently Asked Questions

What is the IUPAC name of 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium?
The IUPAC name of 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium (CID 161210926) is 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium.
What is the SMILES notation for 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium?
The canonical SMILES for 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium is Cc1ccc(-n2c(-c3[c-]cccc3)nnc2-c2ccccc2C)c(C)n1.[Ir].
What is the InChIKey of 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium?
The InChIKey is NFCZMQROTBKCHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N4.Ir/c1-15-9-7-8-12-19(15)22-25-24-21(18-10-5-4-6-11-18)26(22)20-14-13-16(2)23-17(20)3;/h4-10,12-14H,1-3H3;/q-1;.
What are the key properties of 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium?
2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium has a molecular weight of 531.64 g/mol, XLogP of 4.72, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium is sourced from PubChem (CID 161210926), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).