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

C41H53Ir2N6O2- — CID 159097037

IUPAC3,4-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
SMILESC.C.CC(C)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(C)c1nnc(-c2ccccc2)n1-c1ccccc1.CC(O)CC(C)O.[Ir].[Ir]
InChIInChI=1S/C17H17N3.C17H16N3.C5H12O2.2CH4.2Ir/c2*1-13(2)16-18-19-17(14-9-5-3-6-10-14)20(16)15-11-7-4-8-12-15;1-4(6)3-5(2)7;;;;/h3-13H,1-2H3;3-9,11-13H,1-2H3;4-7H,3H2,1-2H3;2*1H4;;/q;-1;;;;;
InChIKeyCPCBXWLNWUHHOM-UHFFFAOYSA-N
MW1046.35 g/mol
LogP9.32
Rot. Bonds8

About 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

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 (PubChem CID 159097037) has the molecular formula C41H53Ir2N6O2- and a molecular weight of 1046.35 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3,4-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
PubChem CID159097037
Molecular FormulaC41H53Ir2N6O2-
Molecular Weight1046.35 g/mol
Exact Mass1047.35
IUPAC Name3,4-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
SMILESC.C.CC(C)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(C)c1nnc(-c2ccccc2)n1-c1ccccc1.CC(O)CC(C)O.[Ir].[Ir]
InChIInChI=1S/C17H17N3.C17H16N3.C5H12O2.2CH4.2Ir/c2*1-13(2)16-18-19-17(14-9-5-3-6-10-14)20(16)15-11-7-4-8-12-15;1-4(6)3-5(2)7;;;;/h3-13H,1-2H3;3-9,11-13H,1-2H3;4-7H,3H2,1-2H3;2*1H4;;/q;-1;;;;;
InChIKeyCPCBXWLNWUHHOM-UHFFFAOYSA-N
XLogP9.32
TPSA101.88 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001046.35
LogP ≤ 59.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
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
iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 59512716
ethyl 3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)benzoate;iridium;pentane-2,4-diol
CID 59512734
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-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(3-methylphenyl)-1,2,4-triazole;tetrakis(iridium);tetrakis(pentane-2,4-diol);2-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine;4-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 158930557
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
bis(iridium);3-methyl-5-(3H-naphthalen-3-id-2-yl)-4-phenyl-1,2,4-triazole;3-methyl-5-naphthalen-2-yl-4-phenyl-1,2,4-triazole;pentane-2,4-diol
CID 157346046
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrimidine
CID 158783712
iridium;pentane-2,4-diol;5-phenyl-2-phenylpyrazine
CID 58991487
3-(4-fluorophenyl)-4-phenyl-5-propan-2-yl-1,2,4-triazole
CID 58068634
pentane-2,4-diol;5-phenyl-2-phenyl-1,3,4-oxadiazole;platinum
CID 59512705

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is C.C.CC(C)c1nnc(-c2[c-]cccc2)n1-c1ccccc1.CC(C)c1nnc(-c2ccccc2)n1-c1ccccc1.CC(O)CC(C)O.[Ir].[Ir].
What is the InChIKey of 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?
The InChIKey is CPCBXWLNWUHHOM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17N3.C17H16N3.C5H12O2.2CH4.2Ir/c2*1-13(2)16-18-19-17(14-9-5-3-6-10-14)20(16)15-11-7-4-8-12-15;1-4(6)3-5(2)7;;;;/h3-13H,1-2H3;3-9,11-13H,1-2H3;4-7H,3H2,1-2H3;2*1H4;;/q;-1;;;;;.
What are the key properties of 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?
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 has a molecular weight of 1046.35 g/mol, XLogP of 9.32, 8 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 159097037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).