bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)

C113H71F28Ir5N31O3-10 — CID 157374814

About bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)

bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (PubChem CID 157374814) has the molecular formula C113H71F28Ir5N31O3-10 and a molecular weight of 3404.05 g/mol. Its IUPAC name is bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine).

Molecular Properties

• Compound Name: bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• PubChem CID: 157374814
• Molecular Formula: C113H71F28Ir5N31O3-10
• Molecular Weight: 3404.05 g/mol
• Exact Mass: 3406.41
• IUPAC Name: bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)
• SMILES: COc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.COc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2[c-]cc(F)c(C(=O)C(F)(F)F)c2F)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2cc(N(C)C)ccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2cc(N(C)C)ccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir]
• InChI: InChI=1S/C14H7F5NO.2C14H10F2N3.2C13H7F2N2.2C9H6F3N4O.3C9H6F3N4.5Ir/c1-7-4-5-20-10(6-7)8-2-3-9(15)11(12(8)16)13(21)14(17,18)19;2*1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;2*1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;2*1-17-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;3*1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;;;;;/h3-6H,1H3;2*5-8H,2-3H3;2*4-7H,1H3;2*2-4H,1H3;3*2-4H,1H3;;;;;/q10*-1
• InChIKey: QJWTYJKGNMGNPK-UHFFFAOYSA-N
• XLogP: 26.64
• TPSA: 387.75 Ų
• H-Bond Acceptors: 25
• Rotatable Bonds: 15
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	3404.05
LogP ≤ 5	26.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	25

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The IUPAC name of bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) (CID 157374814) is bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine).

What is the SMILES notation for bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The canonical SMILES for bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is COc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.COc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2[c-]cc(F)c(C(=O)C(F)(F)F)c2F)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.Cc1ccnc(-c2nc(C(F)(F)F)n[n-]2)c1.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2cc(C)ccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2cc(N(C)C)ccn2)c1F.[C-]#[N+]c1c(F)c[c-]c(-c2cc(N(C)C)ccn2)c1F.[Ir].[Ir].[Ir].[Ir].[Ir].

What is the InChIKey of bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

The InChIKey is QJWTYJKGNMGNPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7F5NO.2C14H10F2N3.2C13H7F2N2.2C9H6F3N4O.3C9H6F3N4.5Ir/c1-7-4-5-20-10(6-7)8-2-3-9(15)11(12(8)16)13(21)14(17,18)19;2*1-17-14-11(15)5-4-10(13(14)16)12-8-9(19(2)3)6-7-18-12;2*1-8-5-6-17-11(7-8)9-3-4-10(14)13(16-2)12(9)15;2*1-17-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;3*1-5-2-3-13-6(4-5)7-14-8(16-15-7)9(10,11)12;;;;;/h3-6H,1H3;2*5-8H,2-3H3;2*4-7H,1H3;2*2-4H,1H3;3*2-4H,1H3;;;;;/q10*-1;;;;;.

What are the key properties of bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine)?

bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) has a molecular weight of 3404.05 g/mol, XLogP of 26.64, 15 rotatable bonds, 0 hydrogen bond donors, and 25 hydrogen bond acceptors.

Where does this data come from?

All data for bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-N,N-dimethylpyridin-4-amine);bis(2-(2,4-difluoro-3-isocyanobenzene-6-id-1-yl)-4-methylpyridine);1-[2,6-difluoro-3-(4-methyl-2-pyridinyl)benzene-4-id-1-yl]-2,2,2-trifluoroethanone;pentakis(iridium);bis(4-methoxy-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine);tris(4-methyl-2-[5-(trifluoromethyl)-1,4-diaza-2-azanidacyclopenta-3,5-dien-3-yl]pyridine) is sourced from PubChem (CID 157374814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).