tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine

C108H69F30Ir3N12O6P6-3 — CID 158650076

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

tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine (PubChem CID 158650076) has the molecular formula C108H69F30Ir3N12O6P6-3 and a molecular weight of 2963.25 g/mol. Its IUPAC name is tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine.

Molecular Properties

• Compound Name: tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine
• PubChem CID: 158650076
• Molecular Formula: C108H69F30Ir3N12O6P6-3
• Molecular Weight: 2963.25 g/mol
• Exact Mass: 2964.23
• IUPAC Name: tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(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(F)(F)F)n2)[c-]c(C(F)(F)F)n1.Cc1nc(C(F)(F)F)c[c-]c1-c1ncc(C(F)(F)F)cn1.O=P(N=P(O)(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.O=P(N=P(O)(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.O=P(N=P(O)(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.[Ir].[Ir].[Ir]
• InChI: InChI=1S/3C24H17F4NO2P2.3C12H6F6N3.3Ir/c3*25-17-1-9-21(10-2-17)32(30,22-11-3-18(26)4-12-22)29-33(31,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24;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;1-6-4-7(5-9(20-6)12(16,17)18)10-19-3-2-8(21-10)11(13,14)15;;;/h3*1-16,30H;2,4-5H,1H3;3-5H,1H3;2-4H,1H3;;;/q;;;3*-1
• InChIKey: VIDWNBOJDPCOTM-UHFFFAOYSA-N
• XLogP: 26.74
• TPSA: 264.99 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 12
• Rotatable Bonds: 18
• Heavy Atoms: 165
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2963.25
LogP ≤ 5	26.74
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	12

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 tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine?

The IUPAC name of tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine (CID 158650076) is tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine.

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

The canonical SMILES for tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(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(F)(F)F)n2)[c-]c(C(F)(F)F)n1.Cc1nc(C(F)(F)F)c[c-]c1-c1ncc(C(F)(F)F)cn1.O=P(N=P(O)(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.O=P(N=P(O)(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.O=P(N=P(O)(c1ccc(F)cc1)c1ccc(F)cc1)(c1ccc(F)cc1)c1ccc(F)cc1.[Ir].[Ir].[Ir].

What is the InChIKey of tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine?

The InChIKey is VIDWNBOJDPCOTM-UHFFFAOYSA-N. The full InChI is InChI=1S/3C24H17F4NO2P2.3C12H6F6N3.3Ir/c3*25-17-1-9-21(10-2-17)32(30,22-11-3-18(26)4-12-22)29-33(31,23-13-5-19(27)6-14-23)24-15-7-20(28)8-16-24;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;1-6-4-7(5-9(20-6)12(16,17)18)10-19-3-2-8(21-10)11(13,14)15;;;/h3*1-16,30H;2,4-5H,1H3;3-5H,1H3;2-4H,1H3;;;/q;;;3*-1;;;.

What are the key properties of tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine?

tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine has a molecular weight of 2963.25 g/mol, XLogP of 26.74, 18 rotatable bonds, 3 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(bis(4-fluorophenyl)phosphorylimino-bis(4-fluorophenyl)-hydroxy-λ5-phosphane);tris(iridium);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]-4-(trifluoromethyl)pyrimidine;2-[6-methyl-2-(trifluoromethyl)-3H-pyridin-3-id-4-yl]-5-(trifluoromethyl)pyrimidine is sourced from PubChem (CID 158650076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).