1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine)

C147H107F3Ir3N15S2-9 — CID 161312331

About 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine)

1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine) (PubChem CID 161312331) has the molecular formula C147H107F3Ir3N15S2-9 and a molecular weight of 2781.36 g/mol. Its IUPAC name is 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine).

Molecular Properties

• Compound Name: 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine)
• PubChem CID: 161312331
• Molecular Formula: C147H107F3Ir3N15S2-9
• Molecular Weight: 2781.36 g/mol
• Exact Mass: 2781.72
• IUPAC Name: 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine)
• SMILES: C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)cc1.Cc1cccc(C)c1-c1nnc(-c2[c-]c3ccccc3s2)c2cc3ccccc3cc12.Cc1nc2cc3ccccc3cc2nc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/C28H19N2S.C27H23N2.C21H10F3N2S.2C14H11N2.3C11H8N.C10H9N2.3Ir/c1-17-8-7-9-18(2)26(17)28-23-15-20-11-4-3-10-19(20)14-22(23)27(29-30-28)25-16-21-12-5-6-13-24(21)31-25;1-17-26(29-25-16-19-10-6-5-9-18(19)15-24(25)28-17)21-13-20-11-7-8-12-22(20)23(14-21)27(2,3)4;22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h3-15H,1-2H3;5-12,14-16H,1-4H3;1-9,11H;2*2-7,9-10H,1H3;3*1-6,8-9H;2-5,7-8H,1H3;;;/q9*-1
• InChIKey: NSMGBAHQAPOMPD-UHFFFAOYSA-N
• XLogP: 33.89
• TPSA: 142.44 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 10
• Heavy Atoms: 170
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2781.36
LogP ≤ 5	33.89
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine)?

The IUPAC name of 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine) (CID 161312331) is 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine).

What is the SMILES notation for 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine)?

The canonical SMILES for 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine) is C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)c2ccccc21.C[n+]1[c-]n(-c2[c-]cccc2)cc1.Cc1cccc(C)c1-c1nnc(-c2[c-]c3ccccc3s2)c2cc3ccccc3cc12.Cc1nc2cc3ccccc3cc2nc1-c1[c-]c2ccccc2c(C(C)(C)C)c1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

What is the InChIKey of 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine)?

The InChIKey is NSMGBAHQAPOMPD-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H19N2S.C27H23N2.C21H10F3N2S.2C14H11N2.3C11H8N.C10H9N2.3Ir/c1-17-8-7-9-18(2)26(17)28-23-15-20-11-4-3-10-19(20)14-22(23)27(29-30-28)25-16-21-12-5-6-13-24(21)31-25;1-17-26(29-25-16-19-10-6-5-9-18(19)15-24(25)28-17)21-13-20-11-7-8-12-22(20)23(14-21)27(2,3)4;22-21(23,24)18-14-7-3-1-5-12(14)9-15-19(25-11-26-20(15)18)17-10-13-6-2-4-8-16(13)27-17;2*1-15-11-16(12-7-3-2-4-8-12)14-10-6-5-9-13(14)15;3*1-2-6-10(7-3-1)11-8-4-5-9-12-11;1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;/h3-15H,1-2H3;5-12,14-16H,1-4H3;1-9,11H;2*2-7,9-10H,1H3;3*1-6,8-9H;2-5,7-8H,1H3;;;/q9*-1;;;.

What are the key properties of 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine)?

1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine) has a molecular weight of 2781.36 g/mol, XLogP of 33.89, 10 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-(3H-1-benzothiophen-3-id-2-yl)-4-(2,6-dimethylphenyl)benzo[g]phthalazine;4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline;3-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-2-methylbenzo[g]quinoxaline;tris(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide;tris(2-phenylpyridine) is sourced from PubChem (CID 161312331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).