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

C51H51Ir2N6O2- — CID 162287288

IUPAC4-(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
SMILESCC(O)=CC(C)O.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C)cccc1C.Cc1ccccc1-c1nnc(-c2ccccc2)n1-c1c(C)cccc1C.[Ir].[Ir]
InChIInChI=1S/C23H21N3.C23H20N3.C5H10O2.2Ir/c2*1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-4(6)3-5(2)7;;/h4-15H,1-3H3;4-13,15H,1-3H3;3-4,6-7H,1-2H3;;/q;-1;;;
InChIKeyDSPOPWDDZONNQC-UHFFFAOYSA-N
MW1164.44 g/mol
LogP11.68
Rot. Bonds7

About 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

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 (PubChem CID 162287288) has the molecular formula C51H51Ir2N6O2- and a molecular weight of 1164.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-(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
PubChem CID162287288
Molecular FormulaC51H51Ir2N6O2-
Molecular Weight1164.44 g/mol
Exact Mass1165.33
IUPAC Name4-(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
SMILESCC(O)=CC(C)O.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C)cccc1C.Cc1ccccc1-c1nnc(-c2ccccc2)n1-c1c(C)cccc1C.[Ir].[Ir]
InChIInChI=1S/C23H21N3.C23H20N3.C5H10O2.2Ir/c2*1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-4(6)3-5(2)7;;/h4-15H,1-3H3;4-13,15H,1-3H3;3-4,6-7H,1-2H3;;/q;-1;;;
InChIKeyDSPOPWDDZONNQC-UHFFFAOYSA-N
XLogP11.68
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001164.44
LogP ≤ 511.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

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
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
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
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
iridium;pent-2-ene-2,4-diol;2-phenylquinoline
CID 146899847
3,4-diphenyl-5-propan-2-yl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol;4-phenyl-3-phenyl-5-propan-2-yl-1,2,4-triazole
CID 159097037
2,6-dimethyl-3-[3-(2-methylphenyl)-5-phenyl-1,2,4-triazol-4-yl]pyridine;iridium
CID 161210926
iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 59512716
4-(4-tert-butylphenyl)-3,5-diphenyl-1,2,4-triazole;4-(4-tert-butylphenyl)-5-phenyl-3-phenyl-1,2,4-triazole;bis(iridium);methane;pentane-2,4-diol
CID 162152962
3,4-bis(2,6-dimethylphenyl)-5-phenyl-1,2,4-triazole
CID 140615503
iridium;pent-2-ene-2,4-diol;bis(2-phenyl-4,5-dihydro-1,3-oxazole)
CID 146899918
3-(4-bromophenyl)-4-[2,6-di(propan-2-yl)phenyl]-5-(2-methylphenyl)-1,2,4-triazole
CID 118676593

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)=CC(C)O.Cc1ccccc1-c1nnc(-c2[c-]cccc2)n1-c1c(C)cccc1C.Cc1ccccc1-c1nnc(-c2ccccc2)n1-c1c(C)cccc1C.[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is DSPOPWDDZONNQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21N3.C23H20N3.C5H10O2.2Ir/c2*1-16-10-7-8-15-20(16)23-25-24-22(19-13-5-4-6-14-19)26(23)21-17(2)11-9-12-18(21)3;1-4(6)3-5(2)7;;/h4-15H,1-3H3;4-13,15H,1-3H3;3-4,6-7H,1-2H3;;/q;-1;;;.
What are the key properties of 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?
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 has a molecular weight of 1164.44 g/mol, XLogP of 11.68, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 162287288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).