4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine

C77H68Ir4N8O3-4 — CID 157405165

About 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine

4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine (PubChem CID 157405165) has the molecular formula C77H68Ir4N8O3-4 and a molecular weight of 1922.31 g/mol. Its IUPAC name is 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine.

Molecular Properties

• Compound Name: 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine
• PubChem CID: 157405165
• Molecular Formula: C77H68Ir4N8O3-4
• Molecular Weight: 1922.31 g/mol
• Exact Mass: 1924.40
• IUPAC Name: 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine
• SMILES: CC(O)CC(C)O.COc1cc[c-]c(-c2cc(C)ncn2)c1.Cc1cccc(C)c1-c1cc(-c2[c-]cc3ccccc3c2)ncn1.Cc1cccc(C)c1-c1cc(-c2[c-]ccc3ccccc23)ncn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ncn1
• InChI: InChI=1S/2C22H17N2.C16H11N2.C12H11N2O.C5H12O2.4Ir/c1-15-7-5-8-16(2)22(15)21-13-20(23-14-24-21)19-12-6-10-17-9-3-4-11-18(17)19;1-15-6-5-7-16(2)22(15)21-13-20(23-14-24-21)19-11-10-17-8-3-4-9-18(17)12-19;1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;1-9-6-12(14-8-13-9)10-4-3-5-11(7-10)15-2;1-4(6)3-5(2)7;;;;/h3-11,13-14H,1-2H3;3-10,12-14H,1-2H3;1-9,11-12H;3,5-8H,1-2H3;4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: IYNKQAQLECNRCB-UHFFFAOYSA-N
• XLogP: 16.76
• TPSA: 152.81 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 11
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1922.31
LogP ≤ 5	16.76
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	11

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-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine?

The IUPAC name of 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine (CID 157405165) is 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine.

What is the SMILES notation for 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine?

The canonical SMILES for 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine is CC(O)CC(C)O.COc1cc[c-]c(-c2cc(C)ncn2)c1.Cc1cccc(C)c1-c1cc(-c2[c-]cc3ccccc3c2)ncn1.Cc1cccc(C)c1-c1cc(-c2[c-]ccc3ccccc23)ncn1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1cc(-c2ccccc2)ncn1.

What is the InChIKey of 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine?

The InChIKey is IYNKQAQLECNRCB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C22H17N2.C16H11N2.C12H11N2O.C5H12O2.4Ir/c1-15-7-5-8-16(2)22(15)21-13-20(23-14-24-21)19-12-6-10-17-9-3-4-11-18(17)19;1-15-6-5-7-16(2)22(15)21-13-20(23-14-24-21)19-11-10-17-8-3-4-9-18(17)12-19;1-3-7-13(8-4-1)15-11-16(18-12-17-15)14-9-5-2-6-10-14;1-9-6-12(14-8-13-9)10-4-3-5-11(7-10)15-2;1-4(6)3-5(2)7;;;;/h3-11,13-14H,1-2H3;3-10,12-14H,1-2H3;1-9,11-12H;3,5-8H,1-2H3;4-7H,3H2,1-2H3;;;;/q4*-1;;;;;.

What are the key properties of 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine?

4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine has a molecular weight of 1922.31 g/mol, XLogP of 16.76, 10 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(2,6-dimethylphenyl)-6-(2H-naphthalen-2-id-1-yl)pyrimidine;4-(2,6-dimethylphenyl)-6-(3H-naphthalen-3-id-2-yl)pyrimidine;tetrakis(iridium);4-(3-methoxybenzene-6-id-1-yl)-6-methylpyrimidine;pentane-2,4-diol;6-phenyl-4-phenylpyrimidine is sourced from PubChem (CID 157405165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).