2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)

C98H69F5Ir4N14O12-4 — CID 158241304

IUPAC2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)
SMILESCOC(=O)c1c[c-]c(-c2nccnc2-c2ccc(C(=O)OC)cc2)cc1.Cc1ccc(-c2nccnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1nc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)nc1C.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2nccnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H15N2O4.C18H12F3N2.C18H13F2N2.C18H9N4.4C6H5NO2.4Ir/c1-25-19(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;1-12-2-4-13(5-3-12)16-17(23-11-10-22-16)14-6-8-15(9-7-14)18(19,20)21;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;4*8-6(9)5-3-1-2-4-7-5;;;;/h3-5,7-12H,1-2H3;2-6,8-11H,1H3;3-5,7-10H,1-2H3;2-4,6-11H;4*1-4H,(H,8,9);;;;/q4*-1;;;;;;;;
InChIKeyCLGFQJMCHVGLMU-UHFFFAOYSA-N
MW2498.57 g/mol
LogP19.77
Rot. Bonds14

About 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) (PubChem CID 158241304) has the molecular formula C98H69F5Ir4N14O12-4 and a molecular weight of 2498.57 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid).

Molecular Properties

Compound Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)
PubChem CID158241304
Molecular FormulaC98H69F5Ir4N14O12-4
Molecular Weight2498.57 g/mol
Exact Mass2500.37
IUPAC Name2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)
SMILESCOC(=O)c1c[c-]c(-c2nccnc2-c2ccc(C(=O)OC)cc2)cc1.Cc1ccc(-c2nccnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1nc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)nc1C.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2nccnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir]
InChIInChI=1S/C20H15N2O4.C18H12F3N2.C18H13F2N2.C18H9N4.4C6H5NO2.4Ir/c1-25-19(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;1-12-2-4-13(5-3-12)16-17(23-11-10-22-16)14-6-8-15(9-7-14)18(19,20)21;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;4*8-6(9)5-3-1-2-4-7-5;;;;/h3-5,7-12H,1-2H3;2-6,8-11H,1H3;3-5,7-10H,1-2H3;2-4,6-11H;4*1-4H,(H,8,9);;;;/q4*-1;;;;;;;;
InChIKeyCLGFQJMCHVGLMU-UHFFFAOYSA-N
XLogP19.77
TPSA384.63 Ų
H-Bond Donors4
H-Bond Acceptors21
Rotatable Bonds14
Heavy Atoms133
Complexity

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002498.57
LogP ≤ 519.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)?
The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) (CID 158241304) is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid).
What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)?
The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) is COC(=O)c1c[c-]c(-c2nccnc2-c2ccc(C(=O)OC)cc2)cc1.Cc1ccc(-c2nccnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1nc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)nc1C.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2nccnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].
What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)?
The InChIKey is CLGFQJMCHVGLMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H15N2O4.C18H12F3N2.C18H13F2N2.C18H9N4.4C6H5NO2.4Ir/c1-25-19(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;1-12-2-4-13(5-3-12)16-17(23-11-10-22-16)14-6-8-15(9-7-14)18(19,20)21;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;4*8-6(9)5-3-1-2-4-7-5;;;;/h3-5,7-12H,1-2H3;2-6,8-11H,1H3;3-5,7-10H,1-2H3;2-4,6-11H;4*1-4H,(H,8,9);;;;/q4*-1;;;;;;;;.
What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)?
2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) has a molecular weight of 2498.57 g/mol, XLogP of 19.77, 14 rotatable bonds, 4 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5,6-dimethylpyrazine;tetrakis(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;2-(4-methylphenyl)-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 158241304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).