iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole

C21H14IrN3- — CID 59308938

IUPACiridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole
SMILESCn1cnc(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)n1.[Ir]
InChIInChI=1S/C21H14N3.Ir/c1-24-13-22-21(23-24)14-10-11-19-17-8-3-2-6-15(17)16-7-4-5-9-18(16)20(19)12-14;/h2-9,11-13H,1H3;/q-1;
InChIKeyYHDMIGKFSOGYEI-UHFFFAOYSA-N
MW500.58 g/mol
LogP4.74
Rot. Bonds1

About iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole

iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole (PubChem CID 59308938) has the molecular formula C21H14IrN3- and a molecular weight of 500.58 g/mol. Its IUPAC name is iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole.

Molecular Properties

Compound Nameiridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole
PubChem CID59308938
Molecular FormulaC21H14IrN3-
Molecular Weight500.58 g/mol
Exact Mass501.08
IUPAC Nameiridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole
SMILESCn1cnc(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)n1.[Ir]
InChIInChI=1S/C21H14N3.Ir/c1-24-13-22-21(23-24)14-10-11-19-17-8-3-2-6-15(17)16-7-4-5-9-18(16)20(19)12-14;/h2-9,11-13H,1H3;/q-1;
InChIKeyYHDMIGKFSOGYEI-UHFFFAOYSA-N
XLogP4.74
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500500.58
LogP ≤ 54.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

1-methyl-3-(3-phenylphenyl)-1,2,4-triazole
CID 59348213
3-(2,6-dimethylphenyl)-1-methyl-1,2,4-triazole
CID 163359506
3-(4-bromophenyl)-1-methyl-1,2,4-triazole
CID 58371841
3-(1-methyl-1,2,4-triazol-3-yl)benzaldehyde
CID 163359544
1-methyl-3-triphenylen-2-yl-1,2,4-triazole;2-(6,7,10,11-tetramethyltriphenylen-2-yl)pyridine;2-triphenylen-2-yl-1H-benzimidazole;2-triphenylen-2-ylpyridine
CID 159198241
2-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyrimidine
CID 134400321
3-(2-chloro-5-iodophenyl)-1-methyl-1,2,4-triazole
CID 163359403
ethane;2-methyl-5-(1-methyl-1,2,4-triazol-3-yl)pyridine
CID 143851802
iridium;1-methyl-3-(3,3,4,4,5,5,6,6-octafluorocyclohexen-1-yl)-1,2,4-triazole
CID 59005880
1-methyl-5-(1-methyl-1,2,4-triazol-3-yl)indole
CID 137376309
N-[(1-methyl-1,2,4-triazol-3-yl)methyl]quinolin-4-amine
CID 103883678
2-[9,10-bis(trideuteriomethyl)-3H-phenanthren-3-id-2-yl]-4-(2-deuteriopropan-2-yl)pyridine;iridium;2-phenylpyridine
CID 164792174

Frequently Asked Questions

What is the IUPAC name of iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole?
The IUPAC name of iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole (CID 59308938) is iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole.
What is the SMILES notation for iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole?
The canonical SMILES for iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole is Cn1cnc(-c2[c-]cc3c4ccccc4c4ccccc4c3c2)n1.[Ir].
What is the InChIKey of iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole?
The InChIKey is YHDMIGKFSOGYEI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14N3.Ir/c1-24-13-22-21(23-24)14-10-11-19-17-8-3-2-6-15(17)16-7-4-5-9-18(16)20(19)12-14;/h2-9,11-13H,1H3;/q-1;.
What are the key properties of iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole?
iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole has a molecular weight of 500.58 g/mol, XLogP of 4.74, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;1-methyl-3-(3H-triphenylen-3-id-2-yl)-1,2,4-triazole is sourced from PubChem (CID 59308938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).