2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile

C215H147FIr8N40OS — CID 159300838

IUPAC2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile
SMILESFc1ccc(C2=NN=[N+](c3cc[c-]c(-c4ccccn4)c3)C2)cc1.N#Cc1cc(C#N)cc(C2=NN=[N+](c3cc[c-]c(-c4ccccn4)c3)C2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc([N+]2=NN=C(c3cc4ccccc4o3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3cc4ccccc4s3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3ccc4c5ccccc5n(-c5ccccc5)c4c3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3cccc(N(c4ccccc4)c4ccccc4)c3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)C2)cc1-c1ccccn1
InChIInChI=1S/C40H27N7.C31H21N5.2C31H23N5.C21H12N6.C21H14N4O.C21H14N4S.C19H13FN4.8Ir/c1-3-12-28(13-4-1)30-16-9-19-33(24-30)38-42-39(34-20-10-17-31(25-34)29-14-5-2-6-15-29)44-40(43-38)37-27-47(46-45-37)35-21-11-18-32(26-35)36-22-7-8-23-41-36;1-2-10-24(11-3-1)36-30-15-5-4-13-26(30)27-17-16-23(20-31(27)36)29-21-35(34-33-29)25-12-8-9-22(19-25)28-14-6-7-18-32-28;1-3-13-26(14-4-1)36(27-15-5-2-6-16-27)29-18-10-12-25(22-29)31-23-35(34-33-31)28-17-9-11-24(21-28)30-19-7-8-20-32-30;1-3-11-26(12-4-1)36(27-13-5-2-6-14-27)28-19-17-24(18-20-28)31-23-35(34-33-31)29-15-9-10-25(22-29)30-16-7-8-21-32-30;22-12-15-8-16(13-23)10-18(9-15)21-14-27(26-25-21)19-5-3-4-17(11-19)20-6-1-2-7-24-20;2*1-2-10-20-16(6-1)13-21(26-20)19-14-25(24-23-19)17-8-5-7-15(12-17)18-9-3-4-11-22-18;20-16-9-7-14(8-10-16)19-13-24(23-22-19)17-5-3-4-15(12-17)18-6-1-2-11-21-18;;;;;;;;/h1-17,19-26H,27H2;1-8,10-20H,21H2;1-10,12-22H,23H2;1-9,11-22H,23H2;1-3,5-11H,14H2;2*1-6,8-13H,14H2;1-3,5-12H,13H2;;;;;;;;
InChIKeyLBHTWKKRIZNKNK-UHFFFAOYSA-N
MW4895.62 g/mol
LogP49.22
Rot. Bonds35

About 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile

2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile (PubChem CID 159300838) has the molecular formula C215H147FIr8N40OS and a molecular weight of 4895.62 g/mol. Its IUPAC name is 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile.

Molecular Properties

Compound Name2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile
PubChem CID159300838
Molecular FormulaC215H147FIr8N40OS
Molecular Weight4895.62 g/mol
Exact Mass4898.94
IUPAC Name2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile
SMILESFc1ccc(C2=NN=[N+](c3cc[c-]c(-c4ccccn4)c3)C2)cc1.N#Cc1cc(C#N)cc(C2=NN=[N+](c3cc[c-]c(-c4ccccn4)c3)C2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc([N+]2=NN=C(c3cc4ccccc4o3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3cc4ccccc4s3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3ccc4c5ccccc5n(-c5ccccc5)c4c3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3cccc(N(c4ccccc4)c4ccccc4)c3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)C2)cc1-c1ccccn1
InChIInChI=1S/C40H27N7.C31H21N5.2C31H23N5.C21H12N6.C21H14N4O.C21H14N4S.C19H13FN4.8Ir/c1-3-12-28(13-4-1)30-16-9-19-33(24-30)38-42-39(34-20-10-17-31(25-34)29-14-5-2-6-15-29)44-40(43-38)37-27-47(46-45-37)35-21-11-18-32(26-35)36-22-7-8-23-41-36;1-2-10-24(11-3-1)36-30-15-5-4-13-26(30)27-17-16-23(20-31(27)36)29-21-35(34-33-29)25-12-8-9-22(19-25)28-14-6-7-18-32-28;1-3-13-26(14-4-1)36(27-15-5-2-6-16-27)29-18-10-12-25(22-29)31-23-35(34-33-31)28-17-9-11-24(21-28)30-19-7-8-20-32-30;1-3-11-26(12-4-1)36(27-13-5-2-6-14-27)28-19-17-24(18-20-28)31-23-35(34-33-31)29-15-9-10-25(22-29)30-16-7-8-21-32-30;22-12-15-8-16(13-23)10-18(9-15)21-14-27(26-25-21)19-5-3-4-17(11-19)20-6-1-2-7-24-20;2*1-2-10-20-16(6-1)13-21(26-20)19-14-25(24-23-19)17-8-5-7-15(12-17)18-9-3-4-11-22-18;20-16-9-7-14(8-10-16)19-13-24(23-22-19)17-5-3-4-15(12-17)18-6-1-2-11-21-18;;;;;;;;/h1-17,19-26H,27H2;1-8,10-20H,21H2;1-10,12-22H,23H2;1-9,11-22H,23H2;1-3,5-11H,14H2;2*1-6,8-13H,14H2;1-3,5-12H,13H2;;;;;;;;
InChIKeyLBHTWKKRIZNKNK-UHFFFAOYSA-N
XLogP49.22
TPSA435.76 Ų
H-Bond Donors
H-Bond Acceptors34
Rotatable Bonds35
Heavy Atoms266
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004895.62
LogP ≤ 549.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1034

Analyze 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile with MolForge

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Launch Full Analysis

Related Compounds

2-[6-[2-(3-Fluorophenyl)-3-pyridinyl]dibenzothiophen-3-yl]-4-phenyl-6-(6-phenyldibenzofuran-4-yl)-1,3,5-triazine
CID 138519456
2-[6-[4-(4-Tert-butylphenyl)-6-[8-[6-[4-[6-[2-(3-fluorophenyl)-3-pyridinyl]dibenzothiophen-4-yl]-6-phenyl-1,3,5-triazin-2-yl]-4-phenyldibenzofuran-2-yl]-6-phenyldibenzothiophen-4-yl]-1,3,5-triazin-2-yl]dibenzofuran-4-yl]quinazoline
CID 148308671
2-[2-[6-[4-(2,3,4,5,6-Pentafluorophenyl)-6-[6-(2-phenylphenyl)dibenzofuran-4-yl]-1,3,5-triazin-2-yl]dibenzothiophen-2-yl]phenyl]isoindole
CID 155096654
5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tris(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-pyridin-2-yl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine;bis(3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine)
CID 159604404
5-cyclohexyl-2-(8-cyclopentyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;tris(iridium);9-methyl-6-phenyl-1-pyridin-2-yl-2H-carbazol-2-ide;3-phenyl-6-[4-(trifluoromethyl)benzene-6-id-1-yl]-1,2,4,5-tetrazine;bis(3-(3H-thiophen-3-id-2-yl)-6-thiophen-2-yl-1,2,4,5-tetrazine)
CID 159623500
Benzene;benzonitrile;1,1'-biphenyl;tetrakis(tert-butylbenzene);9-tert-butylcarbazole;dibenzofuran;dibenzothiophene;9,9-dimethylfluorene;hexadecakis(2,2-dimethylpropane);fluorobenzene;4-methylpyridine;2-methylpyrimidine;naphthalene;phenanthrene;bis(pyridine);bis(pyrimidine);toluene;trifluoromethylbenzene
CID 164951135
4-[3-(4-Cyanophenyl)-5-[3-[4-[4-phenyl-6-(8-phenylnaphthalen-2-yl)-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]phenyl]benzonitrile;5-[3-[3-[4-(2-dibenzofuran-1-yl-6-phenylpyrimidin-4-yl)phenyl]-1-adamantyl]phenyl]naphthalene-1-carbonitrile;4-[7-[3-[4-[2-(9,9-dimethylfluoren-4-yl)-6-phenyl-4-pyridinyl]phenyl]-1-adamantyl]dibenzothiophen-3-yl]benzonitrile;4-[9-[3-[4-[4-[9,9-dimethyl-7-(trifluoromethyl)fluoren-4-yl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]-1-adamantyl]dibenzothiophen-3-yl]benzonitrile;4-[4-[4-[3-[5-(2,6-diphenylpyrimidin-4-yl)quinolin-8-yl]-1-adamantyl]phenyl]naphthalen-1-yl]benzonitrile;4-[2-[3-[4-(6-naphthalen-2-yl-2-phenylpyrimidin-4-yl)phenyl]-1-adamantyl]carbazol-9-yl]benzonitrile
CID 164964375
8-[3-[8-[6-Dibenzofuran-4-yl-2-(2-pyridin-2-ylphenyl)dibenzothiophen-4-yl]dibenzofuran-2-yl]phenyl]-4-(2-pyridin-2-ylphenyl)-6,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),3,5,10,12-hexaene
CID 58058980
9-[6-Dibenzofuran-4-yl-9-[3-(3-dibenzothiophen-4-ylphenyl)phenyl]carbazol-3-yl]pyrido[2,3-b]indole
CID 70847783
6-[3-(8-Dibenzofuran-2-yldibenzothiophen-2-yl)carbazol-9-yl]-9-phenylpyrido[2,3-b]indole
CID 89850115
6-Dibenzofuran-2-yl-9-[3-(6-dibenzofuran-2-ylpyrido[2,3-b]indol-9-yl)-1-benzothiophen-5-yl]pyrido[2,3-b]indole
CID 90251047
10-Dibenzofuran-4-yl-5-(3-phenylphenyl)-3-pyrimidin-2-yl-[1]benzothiolo[3,2-c]carbazole
CID 117723817

Frequently Asked Questions

What is the IUPAC name of 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile?
The IUPAC name of 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile (CID 159300838) is 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile.
What is the SMILES notation for 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile?
The canonical SMILES for 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile is Fc1ccc(C2=NN=[N+](c3cc[c-]c(-c4ccccn4)c3)C2)cc1.N#Cc1cc(C#N)cc(C2=NN=[N+](c3cc[c-]c(-c4ccccn4)c3)C2)c1.[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[Ir].[c-]1ccc([N+]2=NN=C(c3cc4ccccc4o3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3cc4ccccc4s3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3ccc(N(c4ccccc4)c4ccccc4)cc3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3ccc4c5ccccc5n(-c5ccccc5)c4c3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3cccc(N(c4ccccc4)c4ccccc4)c3)C2)cc1-c1ccccn1.[c-]1ccc([N+]2=NN=C(c3nc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccccc5)c4)n3)C2)cc1-c1ccccn1.
What is the InChIKey of 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile?
The InChIKey is LBHTWKKRIZNKNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H27N7.C31H21N5.2C31H23N5.C21H12N6.C21H14N4O.C21H14N4S.C19H13FN4.8Ir/c1-3-12-28(13-4-1)30-16-9-19-33(24-30)38-42-39(34-20-10-17-31(25-34)29-14-5-2-6-15-29)44-40(43-38)37-27-47(46-45-37)35-21-11-18-32(26-35)36-22-7-8-23-41-36;1-2-10-24(11-3-1)36-30-15-5-4-13-26(30)27-17-16-23(20-31(27)36)29-21-35(34-33-29)25-12-8-9-22(19-25)28-14-6-7-18-32-28;1-3-13-26(14-4-1)36(27-15-5-2-6-16-27)29-18-10-12-25(22-29)31-23-35(34-33-31)28-17-9-11-24(21-28)30-19-7-8-20-32-30;1-3-11-26(12-4-1)36(27-13-5-2-6-14-27)28-19-17-24(18-20-28)31-23-35(34-33-31)29-15-9-10-25(22-29)30-16-7-8-21-32-30;22-12-15-8-16(13-23)10-18(9-15)21-14-27(26-25-21)19-5-3-4-17(11-19)20-6-1-2-7-24-20;2*1-2-10-20-16(6-1)13-21(26-20)19-14-25(24-23-19)17-8-5-7-15(12-17)18-9-3-4-11-22-18;20-16-9-7-14(8-10-16)19-13-24(23-22-19)17-5-3-4-15(12-17)18-6-1-2-11-21-18;;;;;;;;/h1-17,19-26H,27H2;1-8,10-20H,21H2;1-10,12-22H,23H2;1-9,11-22H,23H2;1-3,5-11H,14H2;2*1-6,8-13H,14H2;1-3,5-12H,13H2;;;;;;;;.
What are the key properties of 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile?
2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile has a molecular weight of 4895.62 g/mol, XLogP of 49.22, 35 rotatable bonds, 0 hydrogen bond donors, and 34 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-[5-(1-benzofuran-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2-[3-[5-(1-benzothiophen-2-yl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;2,4-bis(3-phenylphenyl)-6-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]-1,3,5-triazine;N,N-diphenyl-3-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;N,N-diphenyl-4-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]aniline;2-[3-[5-(4-fluorophenyl)-4H-triazol-3-ium-3-yl]benzene-6-id-1-yl]pyridine;octakis(iridium);9-phenyl-2-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]carbazole;5-[3-(3-pyridin-2-ylbenzene-4-id-1-yl)-4H-triazol-3-ium-5-yl]benzene-1,3-dicarbonitrile is sourced from PubChem (CID 159300838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).