4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine

C74H64Ir4N8O5S-4 — CID 161398626

About 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine

4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine (PubChem CID 161398626) has the molecular formula C74H64Ir4N8O5S-4 and a molecular weight of 1946.31 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine.

Molecular Properties

• Compound Name: 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine
• PubChem CID: 161398626
• Molecular Formula: C74H64Ir4N8O5S-4
• Molecular Weight: 1946.31 g/mol
• Exact Mass: 1948.33
• IUPAC Name: 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine
• SMILES: COc1c[c-]c(-c2cc(-c3ccc(OC)cc3)ncn2)cc1.COc1cc[c-]c(-c2cc(-c3c(C)cccc3C)ncn2)c1.COc1cc[c-]c(-c2cc(-c3cccc(OC)c3)ncn2)c1.CSc1c[c-]c(-c2cc(-c3c(C)cccc3C)ncn2)cc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C19H17N2O.C19H17N2S.2C18H15N2O2.4Ir/c1-13-6-4-7-14(2)19(13)18-11-17(20-12-21-18)15-8-5-9-16(10-15)22-3;1-13-5-4-6-14(2)19(13)18-11-17(20-12-21-18)15-7-9-16(22-3)10-8-15;1-21-15-7-3-13(4-8-15)17-11-18(20-12-19-17)14-5-9-16(22-2)10-6-14;1-21-15-7-3-5-13(9-15)17-11-18(20-12-19-17)14-6-4-8-16(10-14)22-2;;;;/h2*4-7,9-12H,1-3H3;2*3-5,7-12H,1-2H3;;;;/q4*-1
• InChIKey: VFLXDATVADEGSZ-UHFFFAOYSA-N
• XLogP: 16.43
• TPSA: 149.27 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 14
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1946.31
LogP ≤ 5	16.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine?

The IUPAC name of 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine (CID 161398626) is 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine.

What is the SMILES notation for 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine?

The canonical SMILES for 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine is COc1c[c-]c(-c2cc(-c3ccc(OC)cc3)ncn2)cc1.COc1cc[c-]c(-c2cc(-c3c(C)cccc3C)ncn2)c1.COc1cc[c-]c(-c2cc(-c3cccc(OC)c3)ncn2)c1.CSc1c[c-]c(-c2cc(-c3c(C)cccc3C)ncn2)cc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine?

The InChIKey is VFLXDATVADEGSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2O.C19H17N2S.2C18H15N2O2.4Ir/c1-13-6-4-7-14(2)19(13)18-11-17(20-12-21-18)15-8-5-9-16(10-15)22-3;1-13-5-4-6-14(2)19(13)18-11-17(20-12-21-18)15-7-9-16(22-3)10-8-15;1-21-15-7-3-13(4-8-15)17-11-18(20-12-19-17)14-5-9-16(22-2)10-6-14;1-21-15-7-3-5-13(9-15)17-11-18(20-12-19-17)14-6-4-8-16(10-14)22-2;;;;/h2*4-7,9-12H,1-3H3;2*3-5,7-12H,1-2H3;;;;/q4*-1;;;;.

What are the key properties of 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine?

4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine has a molecular weight of 1946.31 g/mol, XLogP of 16.43, 14 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylphenyl)-6-(3-methoxybenzene-6-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(4-methylsulfanylbenzene-6-id-1-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-(3-methoxyphenyl)pyrimidine;4-(4-methoxybenzene-6-id-1-yl)-6-(4-methoxyphenyl)pyrimidine is sourced from PubChem (CID 161398626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).