bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

C143H81F9Ir3N29O4S4 — CID 158374193

About bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)

bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (PubChem CID 158374193) has the molecular formula C143H81F9Ir3N29O4S4 and a molecular weight of 3145.32 g/mol. Its IUPAC name is bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

Molecular Properties

• Compound Name: bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• PubChem CID: 158374193
• Molecular Formula: C143H81F9Ir3N29O4S4
• Molecular Weight: 3145.32 g/mol
• Exact Mass: 3145.47
• IUPAC Name: bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)
• SMILES: Cn1c2ccccc2c2cc[c-]c(-c3ccc4nccnc4n3)c21.Cn1c2ccccc2c2cc[c-]c(-c3ccc4nccnc4n3)c21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=S1(=O)c2ccccc2-c2cc[c-]c(-c3ccc4nccnc4n3)c21.O=S1(=O)c2ccccc2-c2cc[c-]c(-c3ccc4nccnc4n3)c21.[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(sc3ccccc32)c1-c1ccc2nccnc2n1
• InChI: InChI=1S/2C20H13N4.2C19H10N3O2S.2C19H10N3S.3C9H5F3N3.3Ir/c2*1-24-18-8-3-2-5-13(18)14-6-4-7-15(19(14)24)16-9-10-17-20(23-16)22-12-11-21-17;2*23-25(24)17-7-2-1-4-12(17)13-5-3-6-14(18(13)25)15-8-9-16-19(22-15)21-11-10-20-16;2*1-2-7-17-12(4-1)13-5-3-6-14(18(13)23-17)15-8-9-16-19(22-15)21-11-10-20-16;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h2*2-6,8-12H,1H3;2*1-5,7-11H;2*1-5,7-11H;3*1-5H;;;/q9*-1;3*+3
• InChIKey: VNDYLPBMJATXSA-UHFFFAOYSA-N
• XLogP: 30.96
• TPSA: 429.80 Ų
• H-Bond Acceptors: 32
• Rotatable Bonds: 9
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3145.32
LogP ≤ 5	30.96
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	32

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The IUPAC name of bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) (CID 158374193) is bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine).

What is the SMILES notation for bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The canonical SMILES for bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is Cn1c2ccccc2c2cc[c-]c(-c3ccc4nccnc4n3)c21.Cn1c2ccccc2c2cc[c-]c(-c3ccc4nccnc4n3)c21.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.FC(F)(F)c1cc(-c2ccccn2)[n-]n1.O=S1(=O)c2ccccc2-c2cc[c-]c(-c3ccc4nccnc4n3)c21.O=S1(=O)c2ccccc2-c2cc[c-]c(-c3ccc4nccnc4n3)c21.[Ir+3].[Ir+3].[Ir+3].[c-]1ccc2c(sc3ccccc32)c1-c1ccc2nccnc2n1.[c-]1ccc2c(sc3ccccc32)c1-c1ccc2nccnc2n1.

What is the InChIKey of bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

The InChIKey is VNDYLPBMJATXSA-UHFFFAOYSA-N. The full InChI is InChI=1S/2C20H13N4.2C19H10N3O2S.2C19H10N3S.3C9H5F3N3.3Ir/c2*1-24-18-8-3-2-5-13(18)14-6-4-7-15(19(14)24)16-9-10-17-20(23-16)22-12-11-21-17;2*23-25(24)17-7-2-1-4-12(17)13-5-3-6-14(18(13)25)15-8-9-16-19(22-15)21-11-10-20-16;2*1-2-7-17-12(4-1)13-5-3-6-14(18(13)23-17)15-8-9-16-19(22-15)21-11-10-20-16;3*10-9(11,12)8-5-7(14-15-8)6-3-1-2-4-13-6;;;/h2*2-6,8-12H,1H3;2*1-5,7-11H;2*1-5,7-11H;3*1-5H;;;/q9*-1;3*+3.

What are the key properties of bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine)?

bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) has a molecular weight of 3145.32 g/mol, XLogP of 30.96, 9 rotatable bonds, 0 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for bis(6-(3H-dibenzothiophen-3-id-4-yl)pyrido[2,3-b]pyrazine);tris(iridium(3+));bis(9-methyl-1-pyrido[2,3-b]pyrazin-6-yl-2H-carbazol-2-ide);bis(4-pyrido[2,3-b]pyrazin-6-yl-3H-dibenzothiophen-3-ide 5,5-dioxide);tris(2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridine) is sourced from PubChem (CID 158374193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).