iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole

C22H18IrN3- — CID 59512750

IUPACiridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.[Ir]
InChIInChI=1S/C22H18N3.Ir/c1-16-8-12-18(13-9-16)21-23-24-22(19-14-10-17(2)11-15-19)25(21)20-6-4-3-5-7-20;/h3-14H,1-2H3;/q-1;
InChIKeyUAXLSNIZCRPXDX-UHFFFAOYSA-N
MW516.62 g/mol
LogP5.02
Rot. Bonds3

About iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole

iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole (PubChem CID 59512750) has the molecular formula C22H18IrN3- and a molecular weight of 516.62 g/mol. Its IUPAC name is iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole.

Molecular Properties

Compound Nameiridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole
PubChem CID59512750
Molecular FormulaC22H18IrN3-
Molecular Weight516.62 g/mol
Exact Mass517.11
IUPAC Nameiridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole
SMILESCc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.[Ir]
InChIInChI=1S/C22H18N3.Ir/c1-16-8-12-18(13-9-16)21-23-24-22(19-14-10-17(2)11-15-19)25(21)20-6-4-3-5-7-20;/h3-14H,1-2H3;/q-1;
InChIKeyUAXLSNIZCRPXDX-UHFFFAOYSA-N
XLogP5.02
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500516.62
LogP ≤ 55.02
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

3-[4-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]phenyl]-4,5-diphenyl-1,2,4-triazole;3-(4-methylphenyl)-5-[3-[5-(4-methylphenyl)-4-phenyl-1,2,4-triazol-3-yl]phenyl]-4-phenyl-1,2,4-triazole
CID 91109900
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole
CID 58609348
3-(1,1-difluoroethyl)-5-(4-fluorobenzene-6-id-1-yl)-4-phenyl-1,2,4-triazole;iridium
CID 58426442
3-(4-tert-butylphenyl)-4-(4-methylphenyl)-5-(4-phenylphenyl)-1,2,4-triazole
CID 20594887
3-(4-methoxyphenyl)-4-(4-methylphenyl)-5-phenyl-1,2,4-triazole
CID 102231682
3,5-bis(3-methylphenyl)-4-phenyl-1,2,4-triazole
CID 58390339
tris(3-methyl-4,5-diphenyl-1,2,4-triazole);ruthenium(3+)
CID 158954413
3-chloro-5-(4-chlorophenyl)-4-phenyl-1,2,4-triazole
CID 11077118
3-[4-[[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-diphenylmethyl]phenyl]-4,5-diphenyl-1,2,4-triazole
CID 59096363
5-[4-(4,5-diphenyl-1,2,4-triazol-3-yl)phenyl]-10-phenylphenazine
CID 118898296
3,5-bis(3,5-dimethylphenyl)-4-phenyl-1,2,4-triazole;2-(3,5-dimethylphenyl)-5-(4-methylphenyl)thiophene
CID 157335252

Frequently Asked Questions

What is the IUPAC name of iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole?
The IUPAC name of iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole (CID 59512750) is iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole.
What is the SMILES notation for iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole?
The canonical SMILES for iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole is Cc1c[c-]c(-c2nnc(-c3ccc(C)cc3)n2-c2ccccc2)cc1.[Ir].
What is the InChIKey of iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole?
The InChIKey is UAXLSNIZCRPXDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H18N3.Ir/c1-16-8-12-18(13-9-16)21-23-24-22(19-14-10-17(2)11-15-19)25(21)20-6-4-3-5-7-20;/h3-14H,1-2H3;/q-1;.
What are the key properties of iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole?
iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole has a molecular weight of 516.62 g/mol, XLogP of 5.02, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole is sourced from PubChem (CID 59512750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).