2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide

C112H126F19Ir5N30 — CID 159436601

About 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide

2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide (PubChem CID 159436601) has the molecular formula C112H126F19Ir5N30 and a molecular weight of 3214.50 g/mol. Its IUPAC name is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide.

Molecular Properties

• Compound Name: 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide
• PubChem CID: 159436601
• Molecular Formula: C112H126F19Ir5N30
• Molecular Weight: 3214.50 g/mol
• Exact Mass: 3216.86
• IUPAC Name: 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide
• SMILES: CC(C)[N-]C([N-]C(C)C)n1cnc(C(F)(F)F)c1.CC(C)[N-]C([N-]C(C)C)n1cncn1.CC(C)[N-]C([N-]C(C)C)n1cnnn1.Cc1c(F)c[c-]c(-c2ccccn2)c1F.Cc1cc(C(F)(F)F)nn1C([N-]C(C)C)[N-]C(C)C.Cc1cc(C(F)(F)F)nn1C([N-]C(C)C)[N-]C(C)C.Cc1ccnc(-c2[c-]cc(F)c(C)c2F)c1.Cc1ccnc(-c2[c-]cc(F)c(C)c2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
• InChI: InChI=1S/2C13H10F2N.2C12H19F3N4.C12H5F2N2.C12H8F2N.C11H17F3N4.C10H5F2N2.C9H17N5.C8H16N6.5Ir/c2*1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;2*1-7(2)16-11(17-8(3)4)19-9(5)6-10(18-19)12(13,14)15;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;1-8-10(13)6-5-9(12(8)14)11-4-2-3-7-15-11;1-7(2)16-10(17-8(3)4)18-5-9(15-6-18)11(12,13)14;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-7(2)12-9(13-8(3)4)14-6-10-5-11-14;1-6(2)10-8(11-7(3)4)14-5-9-12-13-14;;;;;/h2*4-7H,1-2H3;2*6-8,11H,1-5H3;2-4,6-7H;2-4,6-7H,1H3;5-8,10H,1-4H3;1-3,5-6H;5-9H,1-4H3;5-8H,1-4H3;;;;;/q2*-1;2*-2;2*-1;-2;-1;2*-2;5*+3
• InChIKey: UDZKVQZGZBHKBB-UHFFFAOYSA-N
• XLogP: 31.99
• TPSA: 350.47 Ų
• H-Bond Acceptors: 19
• Rotatable Bonds: 30
• Heavy Atoms: 166
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3214.50
LogP ≤ 5	31.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	19

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide?

The IUPAC name of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide (CID 159436601) is 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide.

What is the SMILES notation for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide?

The canonical SMILES for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide is CC(C)[N-]C([N-]C(C)C)n1cnc(C(F)(F)F)c1.CC(C)[N-]C([N-]C(C)C)n1cncn1.CC(C)[N-]C([N-]C(C)C)n1cnnn1.Cc1c(F)c[c-]c(-c2ccccn2)c1F.Cc1cc(C(F)(F)F)nn1C([N-]C(C)C)[N-]C(C)C.Cc1cc(C(F)(F)F)nn1C([N-]C(C)C)[N-]C(C)C.Cc1ccnc(-c2[c-]cc(F)c(C)c2F)c1.Cc1ccnc(-c2[c-]cc(F)c(C)c2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].

What is the InChIKey of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide?

The InChIKey is UDZKVQZGZBHKBB-UHFFFAOYSA-N. The full InChI is InChI=1S/2C13H10F2N.2C12H19F3N4.C12H5F2N2.C12H8F2N.C11H17F3N4.C10H5F2N2.C9H17N5.C8H16N6.5Ir/c2*1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;2*1-7(2)16-11(17-8(3)4)19-9(5)6-10(18-19)12(13,14)15;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;1-8-10(13)6-5-9(12(8)14)11-4-2-3-7-15-11;1-7(2)16-10(17-8(3)4)18-5-9(15-6-18)11(12,13)14;11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-7(2)12-9(13-8(3)4)14-6-10-5-11-14;1-6(2)10-8(11-7(3)4)14-5-9-12-13-14;;;;;/h2*4-7H,1-2H3;2*6-8,11H,1-5H3;2-4,6-7H;2-4,6-7H,1H3;5-8,10H,1-4H3;1-3,5-6H;5-9H,1-4H3;5-8H,1-4H3;;;;;/q2*-1;2*-2;2*-1;-2;-1;2*-2;5*+3.

What are the key properties of 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide?

2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide has a molecular weight of 3214.50 g/mol, XLogP of 31.99, 30 rotatable bonds, 0 hydrogen bond donors, and 19 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;bis(2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine);2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)pyridine;2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide;pentakis(iridium(3+));bis([[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide);propan-2-yl-[propan-2-ylazanidyl(tetrazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide;propan-2-yl-[propan-2-ylazanidyl-[4-(trifluoromethyl)imidazol-1-yl]methyl]azanide is sourced from PubChem (CID 159436601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).