2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine

C179H133F3Ir3N13S3-5 — CID 159507877

About 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine

2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine (PubChem CID 159507877) has the molecular formula C179H133F3Ir3N13S3-5 and a molecular weight of 3195.97 g/mol. Its IUPAC name is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine.

Molecular Properties

• Compound Name: 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine
• PubChem CID: 159507877
• Molecular Formula: C179H133F3Ir3N13S3-5
• Molecular Weight: 3195.97 g/mol
• Exact Mass: 3195.88
• IUPAC Name: 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine
• SMILES: CC1(C)C2=CCCC=C2c2ccc(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.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccc(-c2cccs2)cn1.c1ccc(-c2ccc(-c3nnc(-c4ccc(-n5nnc6ccccc65)cc4)n3-c3ccccc3)cc2)cc1
• InChI: InChI=1S/C75H66N2.C32H22N6.3C15H10N.C14H7F3NS.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;1-3-9-23(10-4-1)24-15-17-25(18-16-24)31-34-35-32(37(31)27-11-5-2-6-12-27)26-19-21-28(22-20-26)38-30-14-8-7-13-29(30)33-36-38;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-3-12(15-7-1)10-5-6-11(14-9-10)13-4-2-8-16-13;;;/h11-13,15-17,19-44H,14,18H2,1-10H3;1-22H;3*1-7,9-11H;1-6,8H;1-3,5-9H;;;/q;;5*-1
• InChIKey: OBDZENCKWUBNSN-UHFFFAOYSA-N
• XLogP: 47.47
• TPSA: 132.35 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 201
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3195.97
LogP ≤ 5	47.47
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine?

The IUPAC name of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine (CID 159507877) is 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine.

What is the SMILES notation for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine?

The canonical SMILES for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine is CC1(C)C2=CCCC=C2c2ccc(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.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].[Ir].[Ir].[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccccc1-c1nccc2ccccc12.[c-]1ccsc1-c1ccc(-c2cccs2)cn1.c1ccc(-c2ccc(-c3nnc(-c4ccc(-n5nnc6ccccc65)cc4)n3-c3ccccc3)cc2)cc1.

What is the InChIKey of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine?

The InChIKey is OBDZENCKWUBNSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H66N2.C32H22N6.3C15H10N.C14H7F3NS.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;1-3-9-23(10-4-1)24-15-17-25(18-16-24)31-34-35-32(37(31)27-11-5-2-6-12-27)26-19-21-28(22-20-26)38-30-14-8-7-13-29(30)33-36-38;3*1-2-7-13(8-3-1)15-14-9-5-4-6-12(14)10-11-16-15;15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;1-3-12(15-7-1)10-5-6-11(14-9-10)13-4-2-8-16-13;;;/h11-13,15-17,19-44H,14,18H2,1-10H3;1-22H;3*1-7,9-11H;1-6,8H;1-3,5-9H;;;/q;;5*-1;;;.

What are the key properties of 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine?

2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine has a molecular weight of 3195.97 g/mol, XLogP of 47.47, 17 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;7-N-(9,9-dimethyl-6,7-dihydrofluoren-2-yl)-2-N,2-N,7-N-tris(9,9-dimethylfluoren-2-yl)-9,9-dimethylfluorene-2,7-diamine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;2-(3H-thiophen-3-id-2-yl)-5-thiophen-2-ylpyridine is sourced from PubChem (CID 159507877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).