bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole

C231H195Ir6N23O2S6-6 — CID 163573314

About bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole

bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole (PubChem CID 163573314) has the molecular formula C231H195Ir6N23O2S6-6 and a molecular weight of 4670.96 g/mol. Its IUPAC name is bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole.

Molecular Properties

• Compound Name: bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole
• PubChem CID: 163573314
• Molecular Formula: C231H195Ir6N23O2S6-6
• Molecular Weight: 4670.96 g/mol
• Exact Mass: 4672.20
• IUPAC Name: bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole
• SMILES: CCC.CCC.CCC.CCC.CCC.CCC.COc1c[c-]c(-c2nc3cc4ccccc4cc3nc2-c2ccc(CO)cc2)cc1.Cc1c[c-]c(-c2nc3cc4ccccc4cc3nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2nc3cc4ccccc4cc3nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2nc3cc4ccccc4cc3nc2-c2ccc(C)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3cnc4ccccc4n3)ccc2c1.c1ccc2sc(-c3nc4ccccc4s3)nc2c1.c1ccc2sc(-c3nc4ccccc4s3)nc2c1.c1csc(-c2nccs2)n1
• InChI: InChI=1S/C26H19N2O2.3C26H19N2.2C18H12N2.C17H11N3.2C14H8N2S2.2C11H8N.C6H4N2S2.6C3H8.6Ir/c1-30-22-12-10-19(11-13-22)26-25(18-8-6-17(16-29)7-9-18)27-23-14-20-4-2-3-5-21(20)15-24(23)28-26;3*1-17-7-11-19(12-8-17)25-26(20-13-9-18(2)10-14-20)28-24-16-22-6-4-3-5-21(22)15-23(24)27-25;2*1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18;1-2-6-13-12(5-1)9-10-16(19-13)17-11-18-14-7-3-4-8-15(14)20-17;2*1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-9-5(7-1)6-8-2-4-10-6;6*1-3-2;;;;;;/h2-10,12-15,29H,16H2,1H3;3*3-13,15-16H,1-2H3;2*1-12H;1-11H;2*1-8H;2*1-6,8-9H;1-4H;6*3H2,1-2H3;;;;;;/q4*-1;;;;;;2*-1
• InChIKey: CJQNWEFRDKWMSD-UHFFFAOYSA-N
• XLogP: 62.76
• TPSA: 325.93 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 31
• Rotatable Bonds: 18
• Heavy Atoms: 268
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	4670.96
LogP ≤ 5	62.76
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	31

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole?

The IUPAC name of bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole (CID 163573314) is bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole.

What is the SMILES notation for bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole?

The canonical SMILES for bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole is CCC.CCC.CCC.CCC.CCC.CCC.COc1c[c-]c(-c2nc3cc4ccccc4cc3nc2-c2ccc(CO)cc2)cc1.Cc1c[c-]c(-c2nc3cc4ccccc4cc3nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2nc3cc4ccccc4cc3nc2-c2ccc(C)cc2)cc1.Cc1c[c-]c(-c2nc3cc4ccccc4cc3nc2-c2ccc(C)cc2)cc1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3ccc4ccccc4n3)ccc2c1.c1ccc2nc(-c3cnc4ccccc4n3)ccc2c1.c1ccc2sc(-c3nc4ccccc4s3)nc2c1.c1ccc2sc(-c3nc4ccccc4s3)nc2c1.c1csc(-c2nccs2)n1.

What is the InChIKey of bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole?

The InChIKey is CJQNWEFRDKWMSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H19N2O2.3C26H19N2.2C18H12N2.C17H11N3.2C14H8N2S2.2C11H8N.C6H4N2S2.6C3H8.6Ir/c1-30-22-12-10-19(11-13-22)26-25(18-8-6-17(16-29)7-9-18)27-23-14-20-4-2-3-5-21(20)15-24(23)28-26;3*1-17-7-11-19(12-8-17)25-26(20-13-9-18(2)10-14-20)28-24-16-22-6-4-3-5-21(22)15-23(24)27-25;2*1-3-7-15-13(5-1)9-11-17(19-15)18-12-10-14-6-2-4-8-16(14)20-18;1-2-6-13-12(5-1)9-10-16(19-13)17-11-18-14-7-3-4-8-15(14)20-17;2*1-3-7-11-9(5-1)15-13(17-11)14-16-10-6-2-4-8-12(10)18-14;2*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-3-9-5(7-1)6-8-2-4-10-6;6*1-3-2;;;;;;/h2-10,12-15,29H,16H2,1H3;3*3-13,15-16H,1-2H3;2*1-12H;1-11H;2*1-8H;2*1-6,8-9H;1-4H;6*3H2,1-2H3;;;;;;/q4*-1;;;;;;2*-1;;;;;;;;;;;;;.

What are the key properties of bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole?

bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole has a molecular weight of 4670.96 g/mol, XLogP of 62.76, 18 rotatable bonds, 1 hydrogen bond donors, and 31 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(1,3-benzothiazol-2-yl)-1,3-benzothiazole);hexakis(iridium);[4-[3-(4-methoxybenzene-6-id-1-yl)benzo[g]quinoxalin-2-yl]phenyl]methanol;tris(3-(4-methylbenzene-6-id-1-yl)-2-(4-methylphenyl)benzo[g]quinoxaline);bis(2-phenylpyridine);propane;bis(2-quinolin-2-ylquinoline);2-quinolin-2-ylquinoxaline;2-(1,3-thiazol-2-yl)-1,3-thiazole is sourced from PubChem (CID 163573314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).