tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide

C116H92F12Ir4N44O8P8-4 — CID 159661132

About tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide

tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide (PubChem CID 159661132) has the molecular formula C116H92F12Ir4N44O8P8-4 and a molecular weight of 3474.95 g/mol. Its IUPAC name is tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide.

Molecular Properties

• Compound Name: tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide
• PubChem CID: 159661132
• Molecular Formula: C116H92F12Ir4N44O8P8-4
• Molecular Weight: 3474.95 g/mol
• Exact Mass: 3476.44
• IUPAC Name: tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide
• SMILES: Cc1cc(-c2cccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1cccc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1ccnc(-c2[c-]c(C(F)(F)F)nc(C)c2)c1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.O=P(N=P(O)(c1cncnc1)c1cncnc1)(c1cncnc1)c1cncnc1.O=P(N=P(O)(c1cncnc1)c1cncnc1)(c1cncnc1)c1cncnc1.O=P(N=P(O)(c1cncnc1)c1cncnc1)(c1cncnc1)c1cncnc1.O=P(N=P(O)(c1cncnc1)c1cncnc1)(c1cncnc1)c1cncnc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C16H13N9O2P2.4C13H10F3N2.4Ir/c4*26-28(13-1-17-9-18-2-13,14-3-19-10-20-4-14)25-29(27,15-5-21-11-22-6-15)16-7-23-12-24-8-16;1-8-3-4-17-11(5-8)10-6-9(2)18-12(7-10)13(14,15)16;1-8-5-6-17-11(7-8)10-3-4-12(13(14,15)16)18-9(10)2;1-8-4-3-5-11(17-8)10-6-9(2)18-12(7-10)13(14,15)16;1-8-4-3-5-11(17-8)10-6-7-12(13(14,15)16)18-9(10)2;;;;/h4*1-12,26H;3-6H,1-2H3;4-7H,1-2H3;3-6H,1-2H3;3-5,7H,1-2H3;;;;/q;;;;4*-1
• InChIKey: SQXCRTNIRSFENE-UHFFFAOYSA-N
• XLogP: 13.65
• TPSA: 714.24 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 44
• Rotatable Bonds: 24
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3474.95
LogP ≤ 5	13.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	44

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide?

The IUPAC name of tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide (CID 159661132) is tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide.

What is the SMILES notation for tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide?

The canonical SMILES for tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide is Cc1cc(-c2cccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1cccc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1ccnc(-c2[c-]c(C(F)(F)F)nc(C)c2)c1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)c1.O=P(N=P(O)(c1cncnc1)c1cncnc1)(c1cncnc1)c1cncnc1.O=P(N=P(O)(c1cncnc1)c1cncnc1)(c1cncnc1)c1cncnc1.O=P(N=P(O)(c1cncnc1)c1cncnc1)(c1cncnc1)c1cncnc1.O=P(N=P(O)(c1cncnc1)c1cncnc1)(c1cncnc1)c1cncnc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide?

The InChIKey is SQXCRTNIRSFENE-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H13N9O2P2.4C13H10F3N2.4Ir/c4*26-28(13-1-17-9-18-2-13,14-3-19-10-20-4-14)25-29(27,15-5-21-11-22-6-15)16-7-23-12-24-8-16;1-8-3-4-17-11(5-8)10-6-9(2)18-12(7-10)13(14,15)16;1-8-5-6-17-11(7-8)10-3-4-12(13(14,15)16)18-9(10)2;1-8-4-3-5-11(17-8)10-6-9(2)18-12(7-10)13(14,15)16;1-8-4-3-5-11(17-8)10-6-7-12(13(14,15)16)18-9(10)2;;;;/h4*1-12,26H;3-6H,1-2H3;4-7H,1-2H3;3-6H,1-2H3;3-5,7H,1-2H3;;;;/q;;;;4*-1;;;;.

What are the key properties of tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide?

tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide has a molecular weight of 3474.95 g/mol, XLogP of 13.65, 24 rotatable bonds, 4 hydrogen bond donors, and 44 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-3-(4-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;2-methyl-3-(6-methyl-2-pyridinyl)-6-(trifluoromethyl)-4H-pyridin-4-ide;6-methyl-4-(4-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide;6-methyl-4-(6-methyl-2-pyridinyl)-2-(trifluoromethyl)-3H-pyridin-3-ide is sourced from PubChem (CID 159661132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).