2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol)

C122H125F8Ir5N14O14-5 — CID 158798975

About 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol)

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol) (PubChem CID 158798975) has the molecular formula C122H125F8Ir5N14O14-5 and a molecular weight of 3124.49 g/mol. Its IUPAC name is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol).

Molecular Properties

• Compound Name: 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol)
• PubChem CID: 158798975
• Molecular Formula: C122H125F8Ir5N14O14-5
• Molecular Weight: 3124.49 g/mol
• Exact Mass: 3126.75
• IUPAC Name: 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol)
• SMILES: 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(-c2nc(C)c(C)nc2-c2ccc(C(=O)OC)cc2)cc1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[C-]#[N+]c1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc(C)cnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C22H19N2O4.C20H13N4.C19H11F6N2.C19H11N4.C17H11F2N2.5C5H12O2.5Ir/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;1-13-14(2)24-20(17-8-10-18(22-3)11-9-17)19(23-13)16-6-4-15(12-21)5-7-16;1-11-10-26-16(12-2-6-14(7-3-12)18(20,21)22)17(27-11)13-4-8-15(9-5-13)19(23,24)25;1-13-12-22-18(15-5-3-14(11-20)4-6-15)19(23-13)16-7-9-17(21-2)10-8-16;1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;5*1-4(6)3-5(2)7;;;;;/h5-7,9-12H,1-4H3;4-6,8-11H,1-2H3;2,4-10H,1H3;3-5,7-10,12H,1H3;2,4-10H,1H3;5*4-7H,3H2,1-2H3;;;;;/q5*-1
• InChIKey: IUFNTRIZCNVJSO-UHFFFAOYSA-N
• XLogP: 23.62
• TPSA: 440.10 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 26
• Rotatable Bonds: 22
• Heavy Atoms: 163
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3124.49
LogP ≤ 5	23.62
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	26

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;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol)?

The IUPAC name of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol) (CID 158798975) is 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol).

What is the SMILES notation for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol)?

The canonical SMILES for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol) 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.COC(=O)c1c[c-]c(-c2nc(C)c(C)nc2-c2ccc(C(=O)OC)cc2)cc1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(-c2ccc(C(F)(F)F)cc2)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(-c2ccc(F)cc2)n1.[C-]#[N+]c1ccc(-c2nc(C)c(C)nc2-c2[c-]cc(C#N)cc2)cc1.[C-]#[N+]c1ccc(-c2nc(C)cnc2-c2[c-]cc(C#N)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol)?

The InChIKey is IUFNTRIZCNVJSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19N2O4.C20H13N4.C19H11F6N2.C19H11N4.C17H11F2N2.5C5H12O2.5Ir/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;1-13-14(2)24-20(17-8-10-18(22-3)11-9-17)19(23-13)16-6-4-15(12-21)5-7-16;1-11-10-26-16(12-2-6-14(7-3-12)18(20,21)22)17(27-11)13-4-8-15(9-5-13)19(23,24)25;1-13-12-22-18(15-5-3-14(11-20)4-6-15)19(23-13)16-7-9-17(21-2)10-8-16;1-11-10-20-16(12-2-6-14(18)7-3-12)17(21-11)13-4-8-15(19)9-5-13;5*1-4(6)3-5(2)7;;;;;/h5-7,9-12H,1-4H3;4-6,8-11H,1-2H3;2,4-10H,1H3;3-5,7-10,12H,1H3;2,4-10H,1H3;5*4-7H,3H2,1-2H3;;;;;/q5*-1;;;;;;;;;;.

What are the key properties of 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol)?

2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol) has a molecular weight of 3124.49 g/mol, XLogP of 23.62, 22 rotatable bonds, 10 hydrogen bond donors, and 26 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-fluorobenzene-6-id-1-yl)-3-(4-fluorophenyl)-5-methylpyrazine;pentakis(iridium);4-[3-(4-isocyanophenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;4-[3-(4-isocyanophenyl)-5-methylpyrazin-2-yl]benzene-5-ide-1-carbonitrile;methyl 4-[3-(4-methoxycarbonylphenyl)-5,6-dimethylpyrazin-2-yl]benzene-5-ide-1-carboxylate;5-methyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]-3-[4-(trifluoromethyl)phenyl]pyrazine;pentakis(pentane-2,4-diol) is sourced from PubChem (CID 158798975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).