2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid)

C80H70F9Ir4N14O6-5 — CID 159967657

About 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid)

2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid) (PubChem CID 159967657) has the molecular formula C80H70F9Ir4N14O6-5 and a molecular weight of 2263.38 g/mol. Its IUPAC name is 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid).

Molecular Properties

• Compound Name: 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid)
• PubChem CID: 159967657
• Molecular Formula: C80H70F9Ir4N14O6-5
• Molecular Weight: 2263.38 g/mol
• Exact Mass: 2265.40
• IUPAC Name: 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid)
• SMILES: CC(O)CC(C)O.Cc1cnc(-c2[c-]c(F)cc(F)c2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1
• InChI: InChI=1S/2C13H10F3N2.C13H9N4.C12H9F2N2.C12H10FN2.2C6H5NO2.C5H12O2.4Ir/c2*1-8-7-17-12(9(2)18-8)10-3-5-11(6-4-10)13(14,15)16;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;1-7-6-15-12(8(2)16-7)9-3-10(13)5-11(14)4-9;1-8-7-14-12(9(2)15-8)10-3-5-11(13)6-4-10;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h2*3,5-7H,1-2H3;1-9H;3,5-6H,1-2H3;3,5-7H,1-2H3;2*1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q5*-1
• InChIKey: LFOJPMRCDBJWCN-UHFFFAOYSA-N
• XLogP: 16.55
• TPSA: 296.73 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 17
• Rotatable Bonds: 10
• Heavy Atoms: 113
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2263.38
LogP ≤ 5	16.55
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?

The IUPAC name of 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid) (CID 159967657) is 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid).

What is the SMILES notation for 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?

The canonical SMILES for 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid) is CC(O)CC(C)O.Cc1cnc(-c2[c-]c(F)cc(F)c2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(C(F)(F)F)cc2)c(C)n1.Cc1cnc(-c2[c-]cc(F)cc2)c(C)n1.O=C(O)c1ccccn1.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].c1ccc(-c2n[n-]c(-c3ccccn3)n2)cc1.

What is the InChIKey of 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?

The InChIKey is LFOJPMRCDBJWCN-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10F3N2.C13H9N4.C12H9F2N2.C12H10FN2.2C6H5NO2.C5H12O2.4Ir/c2*1-8-7-17-12(9(2)18-8)10-3-5-11(6-4-10)13(14,15)16;1-2-6-10(7-3-1)12-15-13(17-16-12)11-8-4-5-9-14-11;1-7-6-15-12(8(2)16-7)9-3-10(13)5-11(14)4-9;1-8-7-14-12(9(2)15-8)10-3-5-11(13)6-4-10;2*8-6(9)5-3-1-2-4-7-5;1-4(6)3-5(2)7;;;;/h2*3,5-7H,1-2H3;1-9H;3,5-6H,1-2H3;3,5-7H,1-2H3;2*1-4H,(H,8,9);4-7H,3H2,1-2H3;;;;/q5*-1;;;;;;;.

What are the key properties of 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid)?

2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid) has a molecular weight of 2263.38 g/mol, XLogP of 16.55, 10 rotatable bonds, 4 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3,5-difluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;bis(3,5-dimethyl-2-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrazine);2-(4-fluorobenzene-6-id-1-yl)-3,5-dimethylpyrazine;tetrakis(iridium);pentane-2,4-diol;2-(5-phenyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridine;bis(pyridine-2-carboxylic acid) is sourced from PubChem (CID 159967657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).