2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)

C146H95Ir4N21O4S3- — CID 158772081

IUPAC2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)
SMILESO=C(O)c1cncc(C(=O)O)n1.[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1c(-c2nc3ccccc3n2-c2ccccc2)cccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1c(-c2nc3ccccc3s2)cccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1[c-]c(-c2nc3ccccc3n2-c2ccccc2)ccc1.[c-]1ccccc1-c1[c-]c(-c2nc3ccccc3s2)ccc1.[c-]1ccccc1-c1cncc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1ncccn1.[c-]1ccccc1-c1ncccn1.c1cncnc1.c1cncnc1
InChIInChI=1S/C32H21N4.C25H16N2.C20H11N2S2.C19H11NS.C16H10N2.2C10H7N2.C6H4N2O4.2C4H4N2.4Ir/c1-3-14-25(15-4-1)35-29-20-9-7-18-27(29)33-31(35)23-12-11-13-24(22-23)32-34-28-19-8-10-21-30(28)36(32)26-16-5-2-6-17-26;1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;1-3-10-17-15(8-1)21-19(23-17)13-6-5-7-14(12-13)20-22-16-9-2-4-11-18(16)24-20;1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14;2*1-2-5-9(6-3-1)10-11-7-4-8-12-10;9-5(10)3-1-7-2-4(8-3)6(11)12;2*1-2-5-4-6-3-1;;;;/h1-21H;1-10,12-17H;1-11H;1-7,9-12H;1-7,9,11-12H;2*1-5,7-8H;1-2H,(H,9,10)(H,11,12);2*1-4H;;;;/q-1;-2;-1;2*-2;2*-1;;;;;3*+3
InChIKeyGICOXGKUDXJZNN-UHFFFAOYSA-N
MW3072.58 g/mol
LogP32.84
Rot. Bonds17

About 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)

2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine) (PubChem CID 158772081) has the molecular formula C146H95Ir4N21O4S3- and a molecular weight of 3072.58 g/mol. Its IUPAC name is 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine).

Molecular Properties

Compound Name2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)
PubChem CID158772081
Molecular FormulaC146H95Ir4N21O4S3-
Molecular Weight3072.58 g/mol
Exact Mass3073.56
IUPAC Name2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)
SMILESO=C(O)c1cncc(C(=O)O)n1.[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1c(-c2nc3ccccc3n2-c2ccccc2)cccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1c(-c2nc3ccccc3s2)cccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1[c-]c(-c2nc3ccccc3n2-c2ccccc2)ccc1.[c-]1ccccc1-c1[c-]c(-c2nc3ccccc3s2)ccc1.[c-]1ccccc1-c1cncc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1ncccn1.[c-]1ccccc1-c1ncccn1.c1cncnc1.c1cncnc1
InChIInChI=1S/C32H21N4.C25H16N2.C20H11N2S2.C19H11NS.C16H10N2.2C10H7N2.C6H4N2O4.2C4H4N2.4Ir/c1-3-14-25(15-4-1)35-29-20-9-7-18-27(29)33-31(35)23-12-11-13-24(22-23)32-34-28-19-8-10-21-30(28)36(32)26-16-5-2-6-17-26;1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;1-3-10-17-15(8-1)21-19(23-17)13-6-5-7-14(12-13)20-22-16-9-2-4-11-18(16)24-20;1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14;2*1-2-5-9(6-3-1)10-11-7-4-8-12-10;9-5(10)3-1-7-2-4(8-3)6(11)12;2*1-2-5-4-6-3-1;;;;/h1-21H;1-10,12-17H;1-11H;1-7,9-12H;1-7,9,11-12H;2*1-5,7-8H;1-2H,(H,9,10)(H,11,12);2*1-4H;;;;/q-1;-2;-1;2*-2;2*-1;;;;;3*+3
InChIKeyGICOXGKUDXJZNN-UHFFFAOYSA-N
XLogP32.84
TPSA321.41 Ų
H-Bond Donors2
H-Bond Acceptors26
Rotatable Bonds17
Heavy Atoms178
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003072.58
LogP ≤ 532.84
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1026

Computed Properties (RDKit)

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

Analyze 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine) with MolForge

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Related Compounds

iridium;1-phenyl-2-phenylbenzimidazole;pyridine-2-carboxylic acid
CID 20826166
2,6-di(phenyl)pyrazine;iridium(3+);2-phenylpyrimidine;pyrimidine
CID 58616241
iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
iridium(3+);tris(2-phenyl-1,3-benzothiazole)
CID 58969594
iridium;1-methyl-2-[3-(1-methylimidazol-2-yl)benzene-2-id-1-yl]imidazole;6-phenylpyridine-2-carboxylic acid
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1-(4-tert-butylphenyl)-2-(4H-dibenzothiophen-4-id-3-yl)benzimidazole;[4-(cyclohexylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156657533
2-[4-[3-[4-(1,3-benzothiazol-2-yl)phenyl]-5-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)phenyl]phenyl]-1,3-benzothiazole;2-[3,5-bis(4-pyridin-3-ylphenyl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;2-[3,5-bis(4-pyrimidin-5-ylphenyl)phenyl]-4,6-dinaphthalen-2-yl-1,3,5-triazine;9-[4-[3-[4-(8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaen-9-yl)phenyl]-5-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-8,10-diazatetracyclo[6.6.1.02,7.011,15]pentadeca-1(15),2,4,6,9,11,13-heptaene;2-[4-[3-(4,6-dinaphthalen-2-yl-1,3,5-triazin-2-yl)-5-[4-(1-phenylbenzimidazol-2-yl)phenyl]phenyl]phenyl]-1-phenylbenzimidazole;6-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)-5-quinolin-6-ylphenyl]quinoline
CID 160788380
iridium(3+);2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-1-phenylbenzimidazole;2-phenyl-5-[2-[3-[2-(3-pyridin-2-ylbenzene-4-id-1-yl)ethyl]phenyl]ethyl]pyridine
CID 171438391
iridium;1-phenyl-2-phenylbenzimidazole;2-phenyl-1-[4-phenyl-2,6-di(propan-2-yl)phenyl]imidazole
CID 58175662
iridium;2-phenylpyridine;pyridine-2-carboxylic acid
CID 23568206
3,5-diphenyl-2-phenylimidazo[4,5-b]pyridine;iridium;2-phenylpyridine
CID 164826378
2-(3H-dibenzofuran-3-id-4-yl)-1-dibenzothiophen-2-ylbenzimidazole;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 156660414

Frequently Asked Questions

What is the IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)?
The IUPAC name of 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine) (CID 158772081) is 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine).
What is the SMILES notation for 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)?
The canonical SMILES for 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine) is O=C(O)c1cncc(C(=O)O)n1.[Ir+3].[Ir+3].[Ir+3].[Ir].[c-]1c(-c2nc3ccccc3n2-c2ccccc2)cccc1-c1nc2ccccc2n1-c1ccccc1.[c-]1c(-c2nc3ccccc3s2)cccc1-c1nc2ccccc2s1.[c-]1ccccc1-c1[c-]c(-c2nc3ccccc3n2-c2ccccc2)ccc1.[c-]1ccccc1-c1[c-]c(-c2nc3ccccc3s2)ccc1.[c-]1ccccc1-c1cncc(-c2[c-]cccc2)n1.[c-]1ccccc1-c1ncccn1.[c-]1ccccc1-c1ncccn1.c1cncnc1.c1cncnc1.
What is the InChIKey of 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)?
The InChIKey is GICOXGKUDXJZNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H21N4.C25H16N2.C20H11N2S2.C19H11NS.C16H10N2.2C10H7N2.C6H4N2O4.2C4H4N2.4Ir/c1-3-14-25(15-4-1)35-29-20-9-7-18-27(29)33-31(35)23-12-11-13-24(22-23)32-34-28-19-8-10-21-30(28)36(32)26-16-5-2-6-17-26;1-3-10-19(11-4-1)20-12-9-13-21(18-20)25-26-23-16-7-8-17-24(23)27(25)22-14-5-2-6-15-22;1-3-10-17-15(8-1)21-19(23-17)13-6-5-7-14(12-13)20-22-16-9-2-4-11-18(16)24-20;1-2-7-14(8-3-1)15-9-6-10-16(13-15)19-20-17-11-4-5-12-18(17)21-19;1-3-7-13(8-4-1)15-11-17-12-16(18-15)14-9-5-2-6-10-14;2*1-2-5-9(6-3-1)10-11-7-4-8-12-10;9-5(10)3-1-7-2-4(8-3)6(11)12;2*1-2-5-4-6-3-1;;;;/h1-21H;1-10,12-17H;1-11H;1-7,9-12H;1-7,9,11-12H;2*1-5,7-8H;1-2H,(H,9,10)(H,11,12);2*1-4H;;;;/q-1;-2;-1;2*-2;2*-1;;;;;3*+3.
What are the key properties of 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine)?
2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine) has a molecular weight of 3072.58 g/mol, XLogP of 32.84, 17 rotatable bonds, 2 hydrogen bond donors, and 26 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(1,3-benzothiazol-2-yl)benzene-2-id-1-yl]-1,3-benzothiazole;2,6-di(phenyl)pyrazine;iridium;tris(iridium(3+));2-(3-phenylbenzene-2-id-1-yl)-1,3-benzothiazole;1-phenyl-2-(3-phenylbenzene-2-id-1-yl)benzimidazole;1-phenyl-2-[3-(1-phenylbenzimidazol-2-yl)benzene-2-id-1-yl]benzimidazole;bis(2-phenylpyrimidine);pyrazine-2,6-dicarboxylic acid;bis(pyrimidine) is sourced from PubChem (CID 158772081), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).