2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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

C116H99F6Ir4N9O12S2-4 — CID 159261361

About 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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

2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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 159261361) has the molecular formula C116H99F6Ir4N9O12S2-4 and a molecular weight of 2758.11 g/mol. Its IUPAC name is 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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: 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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: 159261361
• Molecular Formula: C116H99F6Ir4N9O12S2-4
• Molecular Weight: 2758.11 g/mol
• Exact Mass: 2759.53
• IUPAC Name: 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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)cc2Oc2ccccc2)c1.CN(C)c1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.CN(C)c1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)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/3C25H21N2O2.C25H21N2S2.C6H5NO2.C5H2F6O2.C5H8O2.4Ir/c4*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;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;;;;/h4*3-13,15-18H,1-2H3;1-4H,(H,8,9);1,12H;3,6H,1-2H3;;;;/q4*-1
• InChIKey: QZZVFNGXZLKZKT-UHFFFAOYSA-N
• XLogP: 29.44
• TPSA: 244.69 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 22
• Rotatable Bonds: 27
• Heavy Atoms: 149
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2758.11
LogP ≤ 5	29.44
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	22

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 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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 159261361) is 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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)cc2Oc2ccccc2)c1.CN(C)c1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)c1.CN(C)c1ccnc(-c2[c-]cc(Oc3ccccc3)cc2Oc2ccccc2)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 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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 QZZVFNGXZLKZKT-UHFFFAOYSA-N. The full InChI is InChI=1S/3C25H21N2O2.C25H21N2S2.C6H5NO2.C5H2F6O2.C5H8O2.4Ir/c4*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;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;;;;/h4*3-13,15-18H,1-2H3;1-4H,(H,8,9);1,12H;3,6H,1-2H3;;;;/q4*-1;;;;;;;.

What are the key properties of 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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?

2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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 2758.11 g/mol, XLogP of 29.44, 27 rotatable bonds, 3 hydrogen bond donors, and 22 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[2,4-bis(phenylsulfanyl)benzene-6-id-1-yl]-N,N-dimethylpyridin-4-amine;tris(2-(2,4-diphenoxybenzene-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 159261361), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).