bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid

C114H97F6Ir4N11O9S5-4 — CID 158088847

About bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid

bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid (PubChem CID 158088847) has the molecular formula C114H97F6Ir4N11O9S5-4 and a molecular weight of 2808.29 g/mol. Its IUPAC name is bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid.

Molecular Properties

• Compound Name: bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid
• PubChem CID: 158088847
• Molecular Formula: C114H97F6Ir4N11O9S5-4
• Molecular Weight: 2808.29 g/mol
• Exact Mass: 2809.45
• IUPAC Name: bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid
• SMILES: CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Sc2ccccc2)c1.CN(C)c1ccnc(-c2[c-]cc(Oc3cccnc3)cc2Oc2cccnc2)c1.CN(C)c1ccnc(-c2[c-]cc(Sc3ccccc3)cc2Sc2ccccc2)c1.CN(C)c1ccnc(-c2[c-]cc(Sc3ccccc3)cc2Sc2ccccc2)c1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C25H21N2OS.2C25H21N2S2.C23H19N4O2.C6H5NO2.C5H2F6O2.C5H8O2.4Ir/c1-27(2)19-15-16-26-24(17-19)23-14-13-21(28-20-9-5-3-6-10-20)18-25(23)29-22-11-7-4-8-12-22;2*1-27(2)19-15-16-26-24(17-19)23-14-13-22(28-20-9-5-3-6-10-20)18-25(23)29-21-11-7-4-8-12-21;1-27(2)17-9-12-26-22(13-17)21-8-7-18(28-19-5-3-10-24-15-19)14-23(21)29-20-6-4-11-25-16-20;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7;;;;/h3*3-13,15-18H,1-2H3;3-7,9-16H,1-2H3;1-4H,(H,8,9);1,12H;3,6H,1-2H3;;;;/q4*-1
• InChIKey: IGLCOYHQRVNULR-UHFFFAOYSA-N
• XLogP: 29.31
• TPSA: 242.78 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 24
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2808.29
LogP ≤ 5	29.31
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid?

The IUPAC name of bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid (CID 158088847) is bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid.

What is the SMILES notation for bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid?

The canonical SMILES for bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid is CC(=O)C=C(C)O.CN(C)c1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Sc2ccccc2)c1.CN(C)c1ccnc(-c2[c-]cc(Oc3cccnc3)cc2Oc2cccnc2)c1.CN(C)c1ccnc(-c2[c-]cc(Sc3ccccc3)cc2Sc2ccccc2)c1.CN(C)c1ccnc(-c2[c-]cc(Sc3ccccc3)cc2Sc2ccccc2)c1.O=C(C=C(O)C(F)(F)F)C(F)(F)F.O=C(O)c1ccccn1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid?

The InChIKey is IGLCOYHQRVNULR-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H21N2OS.2C25H21N2S2.C23H19N4O2.C6H5NO2.C5H2F6O2.C5H8O2.4Ir/c1-27(2)19-15-16-26-24(17-19)23-14-13-21(28-20-9-5-3-6-10-20)18-25(23)29-22-11-7-4-8-12-22;2*1-27(2)19-15-16-26-24(17-19)23-14-13-22(28-20-9-5-3-6-10-20)18-25(23)29-21-11-7-4-8-12-21;1-27(2)17-9-12-26-22(13-17)21-8-7-18(28-19-5-3-10-24-15-19)14-23(21)29-20-6-4-11-25-16-20;8-6(9)5-3-1-2-4-7-5;6-4(7,8)2(12)1-3(13)5(9,10)11;1-4(6)3-5(2)7;;;;/h3*3-13,15-18H,1-2H3;3-7,9-16H,1-2H3;1-4H,(H,8,9);1,12H;3,6H,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid?

bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid has a molecular weight of 2808.29 g/mol, XLogP of 29.31, 27 rotatable bonds, 3 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine);N,N-dimethyl-2-(4-phenoxy-2-phenylsulfanylbenzene-6-id-1-yl)pyridin-4-amine;2-(2,4-dipyridin-3-yloxybenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine;1,1,1,5,5,5-hexafluoro-4-hydroxypent-3-en-2-one;4-hydroxypent-3-en-2-one;tetrakis(iridium);pyridine-2-carboxylic acid is sourced from PubChem (CID 158088847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).