tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine)

C128H104F12Ir4N32O8P8-4 — CID 158985186

About tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine)

tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine) (PubChem CID 158985186) has the molecular formula C128H104F12Ir4N32O8P8-4 and a molecular weight of 3463.09 g/mol. Its IUPAC name is tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine).

Molecular Properties

• Compound Name: tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine)
• PubChem CID: 158985186
• Molecular Formula: C128H104F12Ir4N32O8P8-4
• Molecular Weight: 3463.09 g/mol
• Exact Mass: 3464.50
• IUPAC Name: tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine)
• SMILES: Cc1cc(-c2nccc(C)n2)[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.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/4C20H17N5O2P2.4C12H9F3N3.4Ir/c4*26-28(17-1-9-21-10-2-17,18-3-11-22-12-4-18)25-29(27,19-5-13-23-14-6-19)20-7-15-24-16-8-20;2*1-7-3-4-16-11(18-7)9-5-8(2)17-10(6-9)12(13,14)15;2*1-7-5-6-16-11(17-7)9-3-4-10(12(13,14)15)18-8(9)2;;;;/h4*1-16,26H;2*3-5H,1-2H3;2*4-6H,1-2H3;;;;/q;;;;4*-1
• InChIKey: YSZFHRQLJZJHOB-UHFFFAOYSA-N
• XLogP: 20.91
• TPSA: 559.56 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 32
• Rotatable Bonds: 24
• Heavy Atoms: 192
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3463.09
LogP ≤ 5	20.91
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	32

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(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine)?

The IUPAC name of tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine) (CID 158985186) is tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine).

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

The canonical SMILES for tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine) is Cc1cc(-c2nccc(C)n2)[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.Cc1ccnc(-c2[c-]cc(C(F)(F)F)nc2C)n1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.O=P(N=P(O)(c1ccncc1)c1ccncc1)(c1ccncc1)c1ccncc1.[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine)?

The InChIKey is YSZFHRQLJZJHOB-UHFFFAOYSA-N. The full InChI is InChI=1S/4C20H17N5O2P2.4C12H9F3N3.4Ir/c4*26-28(17-1-9-21-10-2-17,18-3-11-22-12-4-18)25-29(27,19-5-13-23-14-6-19)20-7-15-24-16-8-20;2*1-7-3-4-16-11(18-7)9-5-8(2)17-10(6-9)12(13,14)15;2*1-7-5-6-16-11(17-7)9-3-4-10(12(13,14)15)18-8(9)2;;;;/h4*1-16,26H;2*3-5H,1-2H3;2*4-6H,1-2H3;;;;/q;;;;4*-1;;;;.

What are the key properties of tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine)?

tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine) has a molecular weight of 3463.09 g/mol, XLogP of 20.91, 24 rotatable bonds, 4 hydrogen bond donors, and 32 hydrogen bond acceptors.

Where does this data come from?

All data for tetrakis(dipyridin-4-ylphosphorylimino-hydroxy-dipyridin-4-yl-λ5-phosphane);tetrakis(iridium);bis(4-methyl-2-[2-methyl-6-(trifluoromethyl)-4H-pyridin-4-id-3-yl]pyrimidine);bis(4-methyl-2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]pyrimidine) is sourced from PubChem (CID 158985186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).