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

C98H101F2Ir4N15O8-4 — CID 158930557

IUPAC3-(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
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1cccc(-n2c(-c3[c-]cc(F)cc3)nnc2-c2ccc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccn1.[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1cccnc1.[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccncc1
InChIInChI=1S/C21H14F2N3.3C19H13N4.4C5H12O2.4Ir/c1-14-3-2-4-19(13-14)26-20(15-5-9-17(22)10-6-15)24-25-21(26)16-7-11-18(23)12-8-16;1-3-9-15(10-4-1)18-21-22-19(16-11-5-2-6-12-16)23(18)17-13-7-8-14-20-17;1-3-8-15(9-4-1)18-21-22-19(16-10-5-2-6-11-16)23(18)17-12-7-13-20-14-17;1-3-7-15(8-4-1)18-21-22-19(16-9-5-2-6-10-16)23(18)17-11-13-20-14-12-17;4*1-4(6)3-5(2)7;;;;/h2-7,9-13H,1H3;1-11,13-14H;1-10,12-14H;1-9,11-14H;4*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyMHHFLLMFFRFNJJ-UHFFFAOYSA-N
MW2423.85 g/mol
LogP16.92
Rot. Bonds20

About 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

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 (PubChem CID 158930557) has the molecular formula C98H101F2Ir4N15O8-4 and a molecular weight of 2423.85 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name3-(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
PubChem CID158930557
Molecular FormulaC98H101F2Ir4N15O8-4
Molecular Weight2423.85 g/mol
Exact Mass2425.65
IUPAC Name3-(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
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1cccc(-n2c(-c3[c-]cc(F)cc3)nnc2-c2ccc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccn1.[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1cccnc1.[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccncc1
InChIInChI=1S/C21H14F2N3.3C19H13N4.4C5H12O2.4Ir/c1-14-3-2-4-19(13-14)26-20(15-5-9-17(22)10-6-15)24-25-21(26)16-7-11-18(23)12-8-16;1-3-9-15(10-4-1)18-21-22-19(16-11-5-2-6-12-16)23(18)17-13-7-8-14-20-17;1-3-8-15(9-4-1)18-21-22-19(16-10-5-2-6-11-16)23(18)17-12-7-13-20-14-17;1-3-7-15(8-4-1)18-21-22-19(16-9-5-2-6-10-16)23(18)17-11-13-20-14-12-17;4*1-4(6)3-5(2)7;;;;/h2-7,9-13H,1H3;1-11,13-14H;1-10,12-14H;1-9,11-14H;4*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;
InChIKeyMHHFLLMFFRFNJJ-UHFFFAOYSA-N
XLogP16.92
TPSA323.35 Ų
H-Bond Donors8
H-Bond Acceptors23
Rotatable Bonds20
Heavy Atoms127
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5002423.85
LogP ≤ 516.92
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Related Compounds

iridium;pentane-2,4-diol;3-(5-phenyl-3-phenyl-1,2,4-triazol-4-yl)pyridine
CID 59512716
4,5-diphenyl-3-phenyl-1,2,4-triazole;iridium;pentane-2,4-diol
CID 59512739
3-(4-fluorobenzene-6-id-1-yl)-4,5-bis(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-4-(3-fluorophenyl)-5-(4-fluorophenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-(4-methylphenyl)-1,2,4-triazole;3-(4-fluorobenzene-6-id-1-yl)-5-(4-fluorophenyl)-4-phenyl-1,2,4-triazole;tris(iridium);iridium(3+);tris(pentane-2,4-diol);3-phenyl-5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-diene
CID 159348324
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
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
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
iridium;3-(4-methylbenzene-6-id-1-yl)-5-(4-methylphenyl)-4-phenyl-1,2,4-triazole
CID 59512750
9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]carbazole;9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-3,6-dimethylcarbazole;9-[5-(5-pyridin-2-yl-4-pyridin-4-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbazole;9-[6-(5-pyridin-2-yl-4-pyridin-3-yl-1,2,4-triazol-3-yl)-3-pyridinyl]carbazole;9-[6-(5-pyridin-2-yl-4-pyridin-4-yl-1,2,4-triazol-3-yl)-3-pyridinyl]carbazole
CID 162225674
9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]carbazole;9-[4-(3,5-diphenyl-1,2,4-triazol-4-yl)phenyl]-3,6-dimethylcarbazole;9-[5-(5-pyridin-2-yl-4-pyridin-3-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbazole;9-[5-(5-pyridin-2-yl-4-pyridin-4-yl-1,2,4-triazol-3-yl)-2-pyridinyl]carbazole;9-[6-(5-pyridin-2-yl-4-pyridin-3-yl-1,2,4-triazol-3-yl)-3-pyridinyl]carbazole;9-[6-(5-pyridin-2-yl-4-pyridin-4-yl-1,2,4-triazol-3-yl)-3-pyridinyl]carbazole
CID 158587755
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;iridium;pentane-2,4-diol
CID 58756225
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

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1cccc(-n2c(-c3[c-]cc(F)cc3)nnc2-c2ccc(F)cc2)c1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccccn1.[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1cccnc1.[c-]1ccccc1-c1nnc(-c2ccccc2)n1-c1ccncc1.
What is the InChIKey of 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?
The InChIKey is MHHFLLMFFRFNJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14F2N3.3C19H13N4.4C5H12O2.4Ir/c1-14-3-2-4-19(13-14)26-20(15-5-9-17(22)10-6-15)24-25-21(26)16-7-11-18(23)12-8-16;1-3-9-15(10-4-1)18-21-22-19(16-11-5-2-6-12-16)23(18)17-13-7-8-14-20-17;1-3-8-15(9-4-1)18-21-22-19(16-10-5-2-6-11-16)23(18)17-12-7-13-20-14-17;1-3-7-15(8-4-1)18-21-22-19(16-9-5-2-6-10-16)23(18)17-11-13-20-14-12-17;4*1-4(6)3-5(2)7;;;;/h2-7,9-13H,1H3;1-11,13-14H;1-10,12-14H;1-9,11-14H;4*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.
What are the key properties of 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?
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 has a molecular weight of 2423.85 g/mol, XLogP of 16.92, 20 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 158930557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).