[benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide)

C123H132F19Ir5N28 — CID 158676745

About [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide)

[benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide) (PubChem CID 158676745) has the molecular formula C123H132F19Ir5N28 and a molecular weight of 3324.65 g/mol. Its IUPAC name is [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide).

Molecular Properties

• Compound Name: [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide)
• PubChem CID: 158676745
• Molecular Formula: C123H132F19Ir5N28
• Molecular Weight: 3324.65 g/mol
• Exact Mass: 3326.90
• IUPAC Name: [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide)
• SMILES: CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)[N-]C([N-]C(C)C)N1c2ccccc2C=Cc2ccccc21.CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.CC(C)[N-]C([N-]C(C)C)n1cccn1.Cc1ccnc(-c2[c-]cc(F)c(C)c2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.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/C21H25N3.C14H13F2N2.C13H10F2N.C12H5F2N2.3C11H17F3N4.2C10H5F2N2.C10H18N4.5Ir/c1-15(2)22-21(23-16(3)4)24-19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)24;1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;3*1-7(2)15-10(16-8(3)4)18-6-5-9(17-18)11(12,13)14;2*11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-8(2)12-10(13-9(3)4)14-7-5-6-11-14;;;;;/h5-16,21H,1-4H3;5-8H,1-3H3;4-7H,1-2H3;2-4,6-7H;3*5-8,10H,1-4H3;2*1-3,5-6H;5-10H,1-4H3;;;;;/q-2;3*-1;3*-2;2*-1;-2;5*+3
• InChIKey: GGIQUDOTNVFQDG-UHFFFAOYSA-N
• XLogP: 35.60
• TPSA: 323.00 Ų
• H-Bond Acceptors: 17
• Rotatable Bonds: 30
• Heavy Atoms: 175
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3324.65
LogP ≤ 5	35.60
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide)?

The IUPAC name of [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide) (CID 158676745) is [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide).

What is the SMILES notation for [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide)?

The canonical SMILES for [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide) is CC(C)(C)c1ccnc(-c2[c-]cc(F)nc2F)c1.CC(C)[N-]C([N-]C(C)C)N1c2ccccc2C=Cc2ccccc21.CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.CC(C)[N-]C([N-]C(C)C)n1ccc(C(F)(F)F)n1.CC(C)[N-]C([N-]C(C)C)n1cccn1.Cc1ccnc(-c2[c-]cc(F)c(C)c2F)c1.Fc1c[c-]c(-c2ccccn2)c(F)n1.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 [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide)?

The InChIKey is GGIQUDOTNVFQDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.C14H13F2N2.C13H10F2N.C12H5F2N2.3C11H17F3N4.2C10H5F2N2.C10H18N4.5Ir/c1-15(2)22-21(23-16(3)4)24-19-11-7-5-9-17(19)13-14-18-10-6-8-12-20(18)24;1-14(2,3)9-6-7-17-11(8-9)10-4-5-12(15)18-13(10)16;1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;3*1-7(2)15-10(16-8(3)4)18-6-5-9(17-18)11(12,13)14;2*11-9-5-4-7(10(12)14-9)8-3-1-2-6-13-8;1-8(2)12-10(13-9(3)4)14-7-5-6-11-14;;;;;/h5-16,21H,1-4H3;5-8H,1-3H3;4-7H,1-2H3;2-4,6-7H;3*5-8,10H,1-4H3;2*1-3,5-6H;5-10H,1-4H3;;;;;/q-2;3*-1;3*-2;2*-1;-2;5*+3.

What are the key properties of [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide)?

[benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide) has a molecular weight of 3324.65 g/mol, XLogP of 35.60, 30 rotatable bonds, 0 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for [benzo[b][1]benzazepin-11-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;3-(4-tert-butyl-2-pyridinyl)-2,6-difluoro-4H-pyridin-4-ide;2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)pyridine;2-(2,4-difluoro-3-methylbenzene-6-id-1-yl)-4-methylpyridine;bis(2,6-difluoro-3-pyridin-2-yl-4H-pyridin-4-ide);pentakis(iridium(3+));propan-2-yl-[propan-2-ylazanidyl(pyrazol-1-yl)methyl]azanide;tris(propan-2-yl-[propan-2-ylazanidyl-[3-(trifluoromethyl)pyrazol-1-yl]methyl]azanide) is sourced from PubChem (CID 158676745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).