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

C112H82F18Ir4N48O8P8-4 — CID 161270111

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

tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine (PubChem CID 161270111) has the molecular formula C112H82F18Ir4N48O8P8-4 and a molecular weight of 3586.84 g/mol. Its IUPAC name is tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine
• PubChem CID: 161270111
• Molecular Formula: C112H82F18Ir4N48O8P8-4
• Molecular Weight: 3586.84 g/mol
• Exact Mass: 3588.36
• IUPAC Name: tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine
• SMILES: Cc1cc(-c2ncc(C(F)(F)F)cn2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1nc(C(F)(F)F)c[c-]c1-c1ncc(C(F)(F)F)cn1.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/4C16H13N9O2P2.2C12H6F6N3.2C12H9F3N3.4Ir/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;1-6-2-7(3-9(21-6)12(16,17)18)10-19-4-8(5-20-10)11(13,14)15;1-6-8(2-3-9(21-6)12(16,17)18)10-19-4-7(5-20-10)11(13,14)15;1-7-3-4-16-11(18-7)9-5-8(2)17-10(6-9)12(13,14)15;1-7-5-6-16-11(17-7)9-3-4-10(12(13,14)15)18-8(9)2;;;;/h4*1-12,26H;2,4-5H,1H3;3-5H,1H3;3-5H,1-2H3;4-6H,1-2H3;;;;/q;;;;4*-1
• InChIKey: DIJRRQLLYCUSNW-UHFFFAOYSA-N
• XLogP: 12.65
• TPSA: 765.80 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 48
• Rotatable Bonds: 24
• Heavy Atoms: 198
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3586.84
LogP ≤ 5	12.65
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	48

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);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine?

The IUPAC name of tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine (CID 161270111) is tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine.

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

The canonical SMILES for tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine is Cc1cc(-c2ncc(C(F)(F)F)cn2)[c-]c(C(F)(F)F)n1.Cc1cc(-c2nccc(C)n2)[c-]c(C(F)(F)F)n1.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.Cc1nc(C(F)(F)F)c[c-]c1-c1ncc(C(F)(F)F)cn1.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);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine?

The InChIKey is DIJRRQLLYCUSNW-UHFFFAOYSA-N. The full InChI is InChI=1S/4C16H13N9O2P2.2C12H6F6N3.2C12H9F3N3.4Ir/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;1-6-2-7(3-9(21-6)12(16,17)18)10-19-4-8(5-20-10)11(13,14)15;1-6-8(2-3-9(21-6)12(16,17)18)10-19-4-7(5-20-10)11(13,14)15;1-7-3-4-16-11(18-7)9-5-8(2)17-10(6-9)12(13,14)15;1-7-5-6-16-11(17-7)9-3-4-10(12(13,14)15)18-8(9)2;;;;/h4*1-12,26H;2,4-5H,1H3;3-5H,1H3;3-5H,1-2H3;4-6H,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);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine?

tetrakis(di(pyrimidin-5-yl)phosphorylimino-hydroxy-di(pyrimidin-5-yl)-λ5-phosphane);tetrakis(iridium);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine has a molecular weight of 3586.84 g/mol, XLogP of 12.65, 24 rotatable bonds, 4 hydrogen bond donors, and 48 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);4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine;4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine;2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]-5-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 161270111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).