N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine

C87H93F3Ir4N13O6-5 — CID 159507112

About N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine

N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (PubChem CID 159507112) has the molecular formula C87H93F3Ir4N13O6-5 and a molecular weight of 2242.65 g/mol. Its IUPAC name is N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine.

Molecular Properties

• Compound Name: N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
• PubChem CID: 159507112
• Molecular Formula: C87H93F3Ir4N13O6-5
• Molecular Weight: 2242.65 g/mol
• Exact Mass: 2244.59
• IUPAC Name: N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1nccnc1-c1[c-]cc(-c2ccccc2)cc1.Cc1nccnc1-c1[c-]cc(C(F)(F)F)cc1.Cc1nccnc1-c1[c-]cc(N(C)C)cc1.Cc1nccnc1-c1[c-]ccc(-c2ccccc2)c1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1
• InChI: InChI=1S/2C17H13N2.C13H9N4.C13H14N3.C12H8F3N2.3C5H12O2.4Ir/c1-13-17(19-11-10-18-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;1-13-17(19-12-11-18-13)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;1-10-13(15-9-8-14-10)11-4-6-12(7-5-11)16(2)3;1-8-11(17-7-6-16-8)9-2-4-10(5-3-9)12(13,14)15;3*1-4(6)3-5(2)7;;;;/h2-8,10-12H,1H3;2-9,11-12H,1H3;1-9H;4,6-9H,1-3H3;2,4-7H,1H3;3*4-7H,3H2,1-2H3;;;;/q5*-1
• InChIKey: CZWHPQLZWBYYPL-UHFFFAOYSA-N
• XLogP: 15.99
• TPSA: 280.51 Ų
• H-Bond Donors: 6
• H-Bond Acceptors: 18
• Rotatable Bonds: 15
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2242.65
LogP ≤ 5	15.99
H-Bond Donors ≤ 5	6
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

The IUPAC name of N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine (CID 159507112) is N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine.

What is the SMILES notation for N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

The canonical SMILES for N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1nccnc1-c1[c-]cc(-c2ccccc2)cc1.Cc1nccnc1-c1[c-]cc(C(F)(F)F)cc1.Cc1nccnc1-c1[c-]cc(N(C)C)cc1.Cc1nccnc1-c1[c-]ccc(-c2ccccc2)c1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.

What is the InChIKey of N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

The InChIKey is CZWHPQLZWBYYPL-UHFFFAOYSA-N. The full InChI is InChI=1S/2C17H13N2.C13H9N4.C13H14N3.C12H8F3N2.3C5H12O2.4Ir/c1-13-17(19-11-10-18-13)16-9-5-8-15(12-16)14-6-3-2-4-7-14;1-13-17(19-12-11-18-13)16-9-7-15(8-10-16)14-5-3-2-4-6-14;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;1-10-13(15-9-8-14-10)11-4-6-12(7-5-11)16(2)3;1-8-11(17-7-6-16-8)9-2-4-10(5-3-9)12(13,14)15;3*1-4(6)3-5(2)7;;;;/h2-8,10-12H,1H3;2-9,11-12H,1H3;1-9H;4,6-9H,1-3H3;2,4-7H,1H3;3*4-7H,3H2,1-2H3;;;;/q5*-1;;;;;;;.

What are the key properties of N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine?

N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine has a molecular weight of 2242.65 g/mol, XLogP of 15.99, 15 rotatable bonds, 6 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for N,N-dimethyl-4-(3-methylpyrazin-2-yl)benzene-5-id-1-amine;tetrakis(iridium);2-methyl-3-(3-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-(4-phenylbenzene-6-id-1-yl)pyrazine;2-methyl-3-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine;tris(pentane-2,4-diol);2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine is sourced from PubChem (CID 159507112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).