3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine

C175H129BrF3Ir3N9S3-4 — CID 160809772

About 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine

3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine (PubChem CID 160809772) has the molecular formula C175H129BrF3Ir3N9S3-4 and a molecular weight of 3167.77 g/mol. Its IUPAC name is 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine.

Molecular Properties

• Compound Name: 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine
• PubChem CID: 160809772
• Molecular Formula: C175H129BrF3Ir3N9S3-4
• Molecular Weight: 3167.77 g/mol
• Exact Mass: 3166.76
• IUPAC Name: 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine
• SMILES: Brc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21.[C+]1=C(c2[c-]cccc2)c2ccccc2C=C1.[CH2-]c1c(-c2ccc(C(F)(F)F)cn2)sc2ccccc12.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccc(-c2cccs2)cn1
• InChI: InChI=1S/C75H64N2.C26H18BrN3.C16H10.C15H9F3NS.2C15H10N.C13H8NS2.3Ir/c1-71(2)61-23-15-11-19-51(61)55-33-27-45(39-65(55)71)76(46-28-34-56-52-20-12-16-24-62(52)72(3,4)66(56)40-46)49-31-37-59-60-38-32-50(44-70(60)75(9,10)69(59)43-49)77(47-29-35-57-53-21-13-17-25-63(53)73(5,6)67(57)41-47)48-30-36-58-54-22-14-18-26-64(54)74(7,8)68(58)42-48;27-23-17-15-22(16-18-23)26-29-28-25(30(26)24-9-5-2-6-10-24)21-13-11-20(12-14-21)19-7-3-1-4-8-19;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-9-11-4-2-3-5-13(11)20-14(9)12-7-6-10(8-19-12)15(16,17)18;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-3-12(15-7-1)10-5-6-11(14-9-10)13-4-2-8-16-13;;;/h11-44H,1-10H3;1-18H;1-7,9-11H;2-8H,1H2;2*1-7,9-11H;1-3,5-9H;;;/q;;;4*-1
• InChIKey: MPCNDHXIGJKNOW-UHFFFAOYSA-N
• XLogP: 47.84
• TPSA: 88.75 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 194
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3167.77
LogP ≤ 5	47.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine?

The IUPAC name of 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine (CID 160809772) is 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine.

What is the SMILES notation for 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine?

The canonical SMILES for 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine is Brc1ccc(-c2nnc(-c3ccc(-c4ccccc4)cc3)n2-c2ccccc2)cc1.CC1(C)c2ccccc2-c2ccc(N(c3ccc4c(c3)C(C)(C)c3ccccc3-4)c3ccc4c(c3)C(C)(C)c3cc(N(c5ccc6c(c5)C(C)(C)c5ccccc5-6)c5ccc6c(c5)C(C)(C)c5ccccc5-6)ccc3-4)cc21.[C+]1=C(c2[c-]cccc2)c2ccccc2C=C1.[CH2-]c1c(-c2ccc(C(F)(F)F)cn2)sc2ccccc12.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccc(-c2cccs2)cn1.

What is the InChIKey of 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine?

The InChIKey is MPCNDHXIGJKNOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H64N2.C26H18BrN3.C16H10.C15H9F3NS.2C15H10N.C13H8NS2.3Ir/c1-71(2)61-23-15-11-19-51(61)55-33-27-45(39-65(55)71)76(46-28-34-56-52-20-12-16-24-62(52)72(3,4)66(56)40-46)49-31-37-59-60-38-32-50(44-70(60)75(9,10)69(59)43-49)77(47-29-35-57-53-21-13-17-25-63(53)73(5,6)67(57)41-47)48-30-36-58-54-22-14-18-26-64(54)74(7,8)68(58)42-48;27-23-17-15-22(16-18-23)26-29-28-25(30(26)24-9-5-2-6-10-24)21-13-11-20(12-14-21)19-7-3-1-4-8-19;1-2-7-13(8-3-1)16-12-6-10-14-9-4-5-11-15(14)16;1-9-11-4-2-3-5-13(11)20-14(9)12-7-6-10(8-19-12)15(16,17)18;2*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;1-3-12(15-7-1)10-5-6-11(14-9-10)13-4-2-8-16-13;;;/h11-44H,1-10H3;1-18H;1-7,9-11H;2-8H,1H2;2*1-7,9-11H;1-3,5-9H;;;/q;;;4*-1;;;.

What are the key properties of 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine?

3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine has a molecular weight of 3167.77 g/mol, XLogP of 47.84, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;bis(1-phenylisoquinoline);1-phenyl-2H-naphthalen-2-ylium;2-N,2-N,7-N,7-N-tetrakis(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine is sourced from PubChem (CID 160809772), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).