tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine

C108H82F12Ir4N50O8P8-4 — CID 159162913

About tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine

tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine (PubChem CID 159162913) has the molecular formula C108H82F12Ir4N50O8P8-4 and a molecular weight of 3452.82 g/mol. Its IUPAC name is tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine.

Molecular Properties

• Compound Name: tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine
• PubChem CID: 159162913
• Molecular Formula: C108H82F12Ir4N50O8P8-4
• Molecular Weight: 3452.82 g/mol
• Exact Mass: 3454.38
• IUPAC Name: tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine
• SMILES: Cc1cc(-c2ncncn2)[c-]c(C(F)(F)F)n1.Cc1cnc(-c2[c-]c(C(F)(F)F)nc(C)c2)cn1.Cc1cnc(-c2[c-]cc(C(F)(F)F)nc2C)cn1.Cc1nc(C(F)(F)F)c[c-]c1-c1ncncn1.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/4C16H13N9O2P2.2C12H9F3N3.2C10H6F3N4.4Ir/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;1-7-3-9(4-11(18-7)12(13,14)15)10-6-16-8(2)5-17-10;1-7-5-17-10(6-16-7)9-3-4-11(12(13,14)15)18-8(9)2;1-6-2-7(9-15-4-14-5-16-9)3-8(17-6)10(11,12)13;1-6-7(9-15-4-14-5-16-9)2-3-8(17-6)10(11,12)13;;;;/h4*1-12,26H;3,5-6H,1-2H3;4-6H,1-2H3;2,4-5H,1H3;3-5H,1H3;;;;/q;;;;4*-1
• InChIKey: XMXZXZOZCMDNQH-UHFFFAOYSA-N
• XLogP: 9.40
• TPSA: 791.58 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 50
• Rotatable Bonds: 24
• Heavy Atoms: 190
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3452.82
LogP ≤ 5	9.40
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	50

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-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine?

The IUPAC name of tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine (CID 159162913) is tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine.

What is the SMILES notation for tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine?

The canonical SMILES for tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine is Cc1cc(-c2ncncn2)[c-]c(C(F)(F)F)n1.Cc1cnc(-c2[c-]c(C(F)(F)F)nc(C)c2)cn1.Cc1cnc(-c2[c-]cc(C(F)(F)F)nc2C)cn1.Cc1nc(C(F)(F)F)c[c-]c1-c1ncncn1.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-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine?

The InChIKey is XMXZXZOZCMDNQH-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H13N9O2P2.2C12H9F3N3.2C10H6F3N4.4Ir/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;1-7-3-9(4-11(18-7)12(13,14)15)10-6-16-8(2)5-17-10;1-7-5-17-10(6-16-7)9-3-4-11(12(13,14)15)18-8(9)2;1-6-2-7(9-15-4-14-5-16-9)3-8(17-6)10(11,12)13;1-6-7(9-15-4-14-5-16-9)2-3-8(17-6)10(11,12)13;;;;/h4*1-12,26H;3,5-6H,1-2H3;4-6H,1-2H3;2,4-5H,1H3;3-5H,1H3;;;;/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-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine?

tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);2-methyl-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine has a molecular weight of 3452.82 g/mol, XLogP of 9.40, 24 rotatable bonds, 4 hydrogen bond donors, and 50 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-5-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrazine;2-methyl-5-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrazine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-1,3,5-triazine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-1,3,5-triazine is sourced from PubChem (CID 159162913), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).