2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine

C140H140F16Ir6N14O16-6 — CID 162222694

IUPAC2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COC(=O)c1c[c-]c(-c2nccnc2-c2ccc(C(=O)OC)cc2)cc1.Cc1nc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)nc1C.Cc1nc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)nc1C.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[C-]#[N+]c1ccc(-c2nccnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H13F6N2.C20H15N2O4.C18H9F6N2.C18H13F2N2.C18H9N4.C16H9F2N2.6C5H12O2.6Ir/c1-11-12(2)28-18(14-5-9-16(10-6-14)20(24,25)26)17(27-11)13-3-7-15(8-4-13)19(21,22)23;1-25-19(23)15-7-3-13(4-8-15)17-18(22-12-11-21-17)14-5-9-16(10-6-14)20(24)26-2;19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;1-11-12(2)22-18(14-5-9-16(20)10-6-14)17(21-11)13-3-7-15(19)8-4-13;1-20-16-8-6-15(7-9-16)18-17(21-10-11-22-18)14-4-2-13(12-19)3-5-14;17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;6*1-4(6)3-5(2)7;;;;;;/h3-5,7-10H,1-2H3;3-5,7-12H,1-2H3;1-3,5-10H;3-5,7-10H,1-2H3;2-4,6-11H;1-3,5-10H;6*4-7H,3H2,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;
InChIKeyDCXWKSOMYUCLLE-UHFFFAOYSA-N
MW3732.01 g/mol
LogP28.34
Rot. Bonds26

About 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine

2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine (PubChem CID 162222694) has the molecular formula C140H140F16Ir6N14O16-6 and a molecular weight of 3732.01 g/mol. Its IUPAC name is 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine.

Molecular Properties

Compound Name2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
PubChem CID162222694
Molecular FormulaC140H140F16Ir6N14O16-6
Molecular Weight3732.01 g/mol
Exact Mass3734.81
IUPAC Name2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine
SMILESCC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COC(=O)c1c[c-]c(-c2nccnc2-c2ccc(C(=O)OC)cc2)cc1.Cc1nc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)nc1C.Cc1nc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)nc1C.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[C-]#[N+]c1ccc(-c2nccnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H13F6N2.C20H15N2O4.C18H9F6N2.C18H13F2N2.C18H9N4.C16H9F2N2.6C5H12O2.6Ir/c1-11-12(2)28-18(14-5-9-16(10-6-14)20(24,25)26)17(27-11)13-3-7-15(8-4-13)19(21,22)23;1-25-19(23)15-7-3-13(4-8-15)17-18(22-12-11-21-17)14-5-9-16(10-6-14)20(24)26-2;19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;1-11-12(2)22-18(14-5-9-16(20)10-6-14)17(21-11)13-3-7-15(19)8-4-13;1-20-16-8-6-15(7-9-16)18-17(21-10-11-22-18)14-4-2-13(12-19)3-5-14;17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;6*1-4(6)3-5(2)7;;;;;;/h3-5,7-10H,1-2H3;3-5,7-12H,1-2H3;1-3,5-10H;3-5,7-10H,1-2H3;2-4,6-11H;1-3,5-10H;6*4-7H,3H2,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;
InChIKeyDCXWKSOMYUCLLE-UHFFFAOYSA-N
XLogP28.34
TPSA478.19 Ų
H-Bond Donors12
H-Bond Acceptors29
Rotatable Bonds26
Heavy Atoms192
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003732.01
LogP ≤ 528.34
H-Bond Donors ≤ 512
H-Bond Acceptors ≤ 1029

Computed Properties (RDKit)

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

Analyze 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
The IUPAC name of 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine (CID 162222694) is 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine.
What is the SMILES notation for 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
The canonical SMILES for 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.COC(=O)c1c[c-]c(-c2nccnc2-c2ccc(C(=O)OC)cc2)cc1.Cc1nc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)nc1C.Cc1nc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)nc1C.FC(F)(F)c1c[c-]c(-c2nccnc2-c2ccc(C(F)(F)F)cc2)cc1.Fc1c[c-]c(-c2nccnc2-c2ccc(F)cc2)cc1.[C-]#[N+]c1ccc(-c2nccnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
The InChIKey is DCXWKSOMYUCLLE-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H13F6N2.C20H15N2O4.C18H9F6N2.C18H13F2N2.C18H9N4.C16H9F2N2.6C5H12O2.6Ir/c1-11-12(2)28-18(14-5-9-16(10-6-14)20(24,25)26)17(27-11)13-3-7-15(8-4-13)19(21,22)23;1-25-19(23)15-7-3-13(4-8-15)17-18(22-12-11-21-17)14-5-9-16(10-6-14)20(24)26-2;19-17(20,21)13-5-1-11(2-6-13)15-16(26-10-9-25-15)12-3-7-14(8-4-12)18(22,23)24;1-11-12(2)22-18(14-5-9-16(20)10-6-14)17(21-11)13-3-7-15(19)8-4-13;1-20-16-8-6-15(7-9-16)18-17(21-10-11-22-18)14-4-2-13(12-19)3-5-14;17-13-5-1-11(2-6-13)15-16(20-10-9-19-15)12-3-7-14(18)8-4-12;6*1-4(6)3-5(2)7;;;;;;/h3-5,7-10H,1-2H3;3-5,7-12H,1-2H3;1-3,5-10H;3-5,7-10H,1-2H3;2-4,6-11H;1-3,5-10H;6*4-7H,3H2,1-2H3;;;;;;/q6*-1;;;;;;;;;;;;.
What are the key properties of 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine?
2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine has a molecular weight of 3732.01 g/mol, XLogP of 28.34, 26 rotatable bonds, 12 hydrogen bond donors, and 29 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3-dimethyl-5-[4-(trifluoromethyl)benzene-6-id-1-yl]-6-[4-(trifluoromethyl)phenyl]pyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)pyrazine;hexakis(iridium);4-[3-(4-isocyanophenyl)pyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)pyrazin-2-yl]benzene-5-ide-1-carboxylate;hexakis(pentane-2,4-diol);2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine is sourced from PubChem (CID 162222694), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).