bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine)

C186H132F8Ir4N20S2-12 — CID 162136409

About bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine)

bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine) (PubChem CID 162136409) has the molecular formula C186H132F8Ir4N20S2-12 and a molecular weight of 3632.23 g/mol. Its IUPAC name is bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine).

Molecular Properties

• Compound Name: bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine)
• PubChem CID: 162136409
• Molecular Formula: C186H132F8Ir4N20S2-12
• Molecular Weight: 3632.23 g/mol
• Exact Mass: 3632.88
• IUPAC Name: bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine)
• SMILES: CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.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.C[n+]1[c-]n(-c2[c-]cccc2)cc1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1
• InChI: InChI=1S/2C26H20FN2.2C21H10F3N2S.2C14H11N2.4C11H8N.2C10H9N2.4Ir/c2*1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;2*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;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h2*4-11,13-15H,1-3H3;2*1-9,11H;2*2-7,9-10H,1H3;4*1-6,8-9H;2*2-5,7-8H,1H3;;;;/q12*-1
• InChIKey: AOJMAPIIEIWSGJ-UHFFFAOYSA-N
• XLogP: 42.75
• TPSA: 189.92 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 12
• Heavy Atoms: 220
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3632.23
LogP ≤ 5	42.75
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

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 bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine)?

The IUPAC name of bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine) (CID 162136409) is bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine).

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

The canonical SMILES for bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine) is CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.CC(C)(C)c1cc(-c2ncnc3c(F)c4ccccc4cc23)[c-]c2ccccc12.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.C[n+]1[c-]n(-c2[c-]cccc2)cc1.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.FC(F)(F)c1c2ccccc2cc2c(-c3[c-]c4ccccc4s3)ncnc12.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.[c-]1ccccc1-c1ccccn1.

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

The InChIKey is AOJMAPIIEIWSGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H20FN2.2C21H10F3N2S.2C14H11N2.4C11H8N.2C10H9N2.4Ir/c2*1-26(2,3)22-14-18(12-16-8-4-6-10-19(16)22)24-21-13-17-9-5-7-11-20(17)23(27)25(21)29-15-28-24;2*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;4*1-2-6-10(7-3-1)11-8-4-5-9-12-11;2*1-11-7-8-12(9-11)10-5-3-2-4-6-10;;;;/h2*4-11,13-15H,1-3H3;2*1-9,11H;2*2-7,9-10H,1H3;4*1-6,8-9H;2*2-5,7-8H,1H3;;;;/q12*-1;;;;.

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

bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine) has a molecular weight of 3632.23 g/mol, XLogP of 42.75, 12 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for bis(4-(3H-1-benzothiophen-3-id-2-yl)-10-(trifluoromethyl)benzo[g]quinazoline);bis(4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-10-fluorobenzo[g]quinazoline);tetrakis(iridium);bis(1-methyl-3-phenyl-2H-benzimidazol-1-ium-2-ide);bis(1-methyl-3-phenyl-2H-imidazol-1-ium-2-ide);tetrakis(2-phenylpyridine) is sourced from PubChem (CID 162136409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).