tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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

C233H163F9Ir5N17S9-7 — CID 162256071

IUPACtris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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
SMILESCC1(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.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].[Ir].[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.c1csc(-c2ccc(-c3cccs3)nc2)c1.c1csc(-c2ccc(-c3cccs3)nc2)c1
InChIInChI=1S/C75H64N2.C32H22N6.3C15H10N.3C14H7F3NS.2C13H9NS2.C13H8NS2.5Ir/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;3*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;3*1-3-12(15-7-1)10-5-6-11(14-9-10)13-4-2-8-16-13;;;;;/h11-44H,1-10H3;1-22H;3*1-7,9-11H;3*1-6,8H;2*1-9H;1-3,5-9H;;;;;/q;;6*-1;;;-1;;;;;
InChIKeyQTWDJBQXCQXKBK-UHFFFAOYSA-N
MW4621.66 g/mol
LogP66.02
Rot. Bonds23

About tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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

tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 162256071) has the molecular formula C233H163F9Ir5N17S9-7 and a molecular weight of 4621.66 g/mol. Its IUPAC name is tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 Nametris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 CID162256071
Molecular FormulaC233H163F9Ir5N17S9-7
Molecular Weight4621.66 g/mol
Exact Mass4621.88
IUPAC Nametris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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
SMILESCC1(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.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].[Ir].[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.c1csc(-c2ccc(-c3cccs3)nc2)c1.c1csc(-c2ccc(-c3cccs3)nc2)c1
InChIInChI=1S/C75H64N2.C32H22N6.3C15H10N.3C14H7F3NS.2C13H9NS2.C13H8NS2.5Ir/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;3*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;3*1-3-12(15-7-1)10-5-6-11(14-9-10)13-4-2-8-16-13;;;;;/h11-44H,1-10H3;1-22H;3*1-7,9-11H;3*1-6,8H;2*1-9H;1-3,5-9H;;;;;/q;;6*-1;;;-1;;;;;
InChIKeyQTWDJBQXCQXKBK-UHFFFAOYSA-N
XLogP66.02
TPSA183.91 Ų
H-Bond Donors
H-Bond Acceptors26
Rotatable Bonds23
Heavy Atoms273
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004621.66
LogP ≤ 566.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1026

Analyze tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 with MolForge

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Related Compounds

2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(2-(2H-dibenzothiophen-2-id-3-yl)quinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
CID 157842553
tris(3-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
CID 158864873
CID 158910034
CID 158910034
tris(2-(2H-dibenzothiophen-2-id-3-yl)-4-methylquinoline);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
CID 159027193
2-(3-tert-butylpyrazol-1-id-5-yl)-1-methylpyridin-1-ium;tris(6-(3H-dibenzothiophen-3-id-2-yl)pyrido[2,3-b]pyrazine);tris(iridium);1-methyl-2-(5-methylpyrazol-2-id-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium
CID 159232217
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
CID 159591228
CID 159591228
2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine;tris(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 160239179
CID 160529616
CID 160529616
tris(2-(3H-dibenzothiophen-3-id-2-yl)quinoline);tris(iridium);1-methyl-2-(5-methyl-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl)pyridin-1-ium;1-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridin-1-ium;1-methyl-2-[3-(trifluoromethyl)pyrazol-1-id-5-yl]pyridin-1-ium
CID 160600233
3-(4-bromophenyl)-4-phenyl-5-(4-phenylphenyl)-1,2,4-triazole;tris(iridium);2-(3-methanidyl-1-benzothiophen-2-yl)-5-(trifluoromethyl)pyridine;tris(1-phenylisoquinoline);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 160621578
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

Frequently Asked Questions

What is the IUPAC name of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 162256071) is tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 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.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.FC(F)(F)c1ccc(-c2[c-]c3ccccc3s2)nc1.[Ir].[Ir].[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.c1csc(-c2ccc(-c3cccs3)nc2)c1.c1csc(-c2ccc(-c3cccs3)nc2)c1.
What is the InChIKey of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 QTWDJBQXCQXKBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C75H64N2.C32H22N6.3C15H10N.3C14H7F3NS.2C13H9NS2.C13H8NS2.5Ir/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;3*15-14(16,17)10-5-6-11(18-8-10)13-7-9-3-1-2-4-12(9)19-13;3*1-3-12(15-7-1)10-5-6-11(14-9-10)13-4-2-8-16-13;;;;;/h11-44H,1-10H3;1-22H;3*1-7,9-11H;3*1-6,8H;2*1-9H;1-3,5-9H;;;;;/q;;6*-1;;;-1;;;;;.
What are the key properties of tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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?
tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 4621.66 g/mol, XLogP of 66.02, 23 rotatable bonds, 0 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(3H-1-benzothiophen-3-id-2-yl)-5-(trifluoromethyl)pyridine);bis(2,5-dithiophen-2-ylpyridine);pentakis(iridium);tris(1-phenylisoquinoline);1-[4-[4-phenyl-5-(4-phenylphenyl)-1,2,4-triazol-3-yl]phenyl]benzotriazole;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 162256071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).