5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)

C94H101F3Ir4N8O8-4 — CID 158484730

About 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)

5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol) (PubChem CID 158484730) has the molecular formula C94H101F3Ir4N8O8-4 and a molecular weight of 2296.75 g/mol. Its IUPAC name is 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol).

Molecular Properties

• Compound Name: 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)
• PubChem CID: 158484730
• Molecular Formula: C94H101F3Ir4N8O8-4
• Molecular Weight: 2296.75 g/mol
• Exact Mass: 2298.62
• IUPAC Name: 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)
• SMILES: CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c(-c2[c-]cccc2)ncnc1-c1ccccc1.Cc1ccc(-c2cc(-c3[c-]cc(C(F)(F)F)cc3)ncn2)cc1.Cc1nc(-c2[c-]cccc2)cc(-c2ccccc2)n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc(-c2ccccc2)c1-c1ccccc1
• InChI: InChI=1S/C22H15N2.C18H12F3N2.2C17H13N2.4C5H12O2.4Ir/c1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-24-22(20)19-14-8-3-9-15-19;1-12-2-4-13(5-3-12)16-10-17(23-11-22-16)14-6-8-15(9-7-14)18(19,20)21;1-13-16(14-8-4-2-5-9-14)18-12-19-17(13)15-10-6-3-7-11-15;1-13-18-16(14-8-4-2-5-9-14)12-17(19-13)15-10-6-3-7-11-15;4*1-4(6)3-5(2)7;;;;/h1-14,16H;2-6,8-11H,1H3;2*2-10,12H,1H3;4*4-7H,3H2,1-2H3;;;;/q4*-1
• InChIKey: YDUOOQUKZVYAPQ-UHFFFAOYSA-N
• XLogP: 18.60
• TPSA: 264.96 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 16
• Rotatable Bonds: 17
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	2296.75
LogP ≤ 5	18.60
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)?

The IUPAC name of 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol) (CID 158484730) is 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol).

What is the SMILES notation for 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)?

The canonical SMILES for 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol) is CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.CC(O)CC(C)O.Cc1c(-c2[c-]cccc2)ncnc1-c1ccccc1.Cc1ccc(-c2cc(-c3[c-]cc(C(F)(F)F)cc3)ncn2)cc1.Cc1nc(-c2[c-]cccc2)cc(-c2ccccc2)n1.[Ir].[Ir].[Ir].[Ir].[c-]1ccccc1-c1ncnc(-c2ccccc2)c1-c1ccccc1.

What is the InChIKey of 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)?

The InChIKey is YDUOOQUKZVYAPQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H15N2.C18H12F3N2.2C17H13N2.4C5H12O2.4Ir/c1-4-10-17(11-5-1)20-21(18-12-6-2-7-13-18)23-16-24-22(20)19-14-8-3-9-15-19;1-12-2-4-13(5-3-12)16-10-17(23-11-22-16)14-6-8-15(9-7-14)18(19,20)21;1-13-16(14-8-4-2-5-9-14)18-12-19-17(13)15-10-6-3-7-11-15;1-13-18-16(14-8-4-2-5-9-14)12-17(19-13)15-10-6-3-7-11-15;4*1-4(6)3-5(2)7;;;;/h1-14,16H;2-6,8-11H,1H3;2*2-10,12H,1H3;4*4-7H,3H2,1-2H3;;;;/q4*-1;;;;;;;;.

What are the key properties of 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol)?

5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol) has a molecular weight of 2296.75 g/mol, XLogP of 18.60, 17 rotatable bonds, 8 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 5,6-diphenyl-4-phenylpyrimidine;tetrakis(iridium);2-methyl-6-phenyl-4-phenylpyrimidine;5-methyl-6-phenyl-4-phenylpyrimidine;4-(4-methylphenyl)-6-[4-(trifluoromethyl)benzene-6-id-1-yl]pyrimidine;tetrakis(pentane-2,4-diol) is sourced from PubChem (CID 158484730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).