2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)

C103H78F5Ir4N13O12-4 — CID 159374736

About 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) (PubChem CID 159374736) has the molecular formula C103H78F5Ir4N13O12-4 and a molecular weight of 2553.69 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)
• PubChem CID: 159374736
• Molecular Formula: C103H78F5Ir4N13O12-4
• Molecular Weight: 2553.69 g/mol
• Exact Mass: 2555.44
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)
• SMILES: COC(=O)c1c[c-]c(-c2nc(C)c(C)nc2-c2ccc(C(=O)OC)cc2)cc1.Cc1ccc(-c2nc(C)cnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2cc(C)c(C)nc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C22H19N2O4.C21H14N3.C19H14F3N2.C17H11F2N2.4C6H5NO2.4Ir/c1-13-14(2)24-20(16-7-11-18(12-8-16)22(26)28-4)19(23-13)15-5-9-17(10-6-15)21(25)27-3;1-14-12-20(17-8-10-19(23-3)11-9-17)21(24-15(14)2)18-6-4-16(13-22)5-7-18;1-12-3-5-15(6-4-12)18-17(23-11-13(2)24-18)14-7-9-16(10-8-14)19(20,21)22;1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;4*8-6(9)5-3-1-2-4-7-5;;;;/h5-7,9-12H,1-4H3;4-6,8-12H,1-2H3;3-7,9-11H,1-2H3;2,4-10H,1H3;4*1-4H,(H,8,9);;;;/q4*-1
• InChIKey: JRRXNYZCQZZMMS-UHFFFAOYSA-N
• XLogP: 21.61
• TPSA: 371.74 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 20
• Rotatable Bonds: 14
• Heavy Atoms: 137
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2553.69
LogP ≤ 5	21.61
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	20

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[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-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) (CID 159374736) is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[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-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[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-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) is COC(=O)c1c[c-]c(-c2nc(C)c(C)nc2-c2ccc(C(=O)OC)cc2)cc1.Cc1ccc(-c2nc(C)cnc2-c2[c-]cc(C(F)(F)F)cc2)cc1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[C-]#[N+]c1ccc(-c2cc(C)c(C)nc2-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-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)?

The InChIKey is JRRXNYZCQZZMMS-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O4.C21H14N3.C19H14F3N2.C17H11F2N2.4C6H5NO2.4Ir/c1-13-14(2)24-20(16-7-11-18(12-8-16)22(26)28-4)19(23-13)15-5-9-17(10-6-15)21(25)27-3;1-14-12-20(17-8-10-19(23-3)11-9-17)21(24-15(14)2)18-6-4-16(13-22)5-7-18;1-12-3-5-15(6-4-12)18-17(23-11-13(2)24-18)14-7-9-16(10-8-14)19(20,21)22;1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;4*8-6(9)5-3-1-2-4-7-5;;;;/h5-7,9-12H,1-4H3;4-6,8-12H,1-2H3;3-7,9-11H,1-2H3;2,4-10H,1H3;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-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid)?

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) has a molecular weight of 2553.69 g/mol, XLogP of 21.61, 14 rotatable bonds, 4 hydrogen bond donors, and 20 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;tetrakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-3-(4-methylphenyl)-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tetrakis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 159374736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).