bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide

C106H116F16Ir5N33 — CID 161287731

IUPACbis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide
SMILESCC(C)[N-]C([N-]C(C)C)n1ccnc1.CC(C)[N-]C([N-]C(C)C)n1cncn1.CC(C)[N-]C([N-]C(C)C)n1cncn1.CC(C)[N-]C([N-]C(C)C)n1nnnc1C(F)(F)F.Cc1cc(C(F)(F)F)nn1C([N-]C(C)C)[N-]C(C)C.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.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C13H10F2N.C12H19F3N4.2C12H5F2N2.2C10H5F2N2.C10H18N4.C9H15F3N6.2C9H17N5.5Ir/c1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;1-7(2)16-11(17-8(3)4)19-9(5)6-10(18-19)12(13,14)15;2*1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;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)14-6-5-11-7-14;1-5(2)13-8(14-6(3)4)18-7(9(10,11)12)15-16-17-18;2*1-7(2)12-9(13-8(3)4)14-6-10-5-11-14;;;;;/h4-7H,1-2H3;6-8,11H,1-5H3;2*2-4,6-7H;2*1-3,5-6H;5-10H,1-4H3;5-6,8H,1-4H3;2*5-9H,1-4H3;;;;;/q-1;-2;4*-1;4*-2;5*+3
InChIKeyKTUFSIFTBJZBKF-UHFFFAOYSA-N
MW3117.38 g/mol
LogP29.07
Rot. Bonds30

About bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide

bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide (PubChem CID 161287731) has the molecular formula C106H116F16Ir5N33 and a molecular weight of 3117.38 g/mol. Its IUPAC name is bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide.

Molecular Properties

Compound Namebis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide
PubChem CID161287731
Molecular FormulaC106H116F16Ir5N33
Molecular Weight3117.38 g/mol
Exact Mass3119.80
IUPAC Namebis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide
SMILESCC(C)[N-]C([N-]C(C)C)n1ccnc1.CC(C)[N-]C([N-]C(C)C)n1cncn1.CC(C)[N-]C([N-]C(C)C)n1cncn1.CC(C)[N-]C([N-]C(C)C)n1nnnc1C(F)(F)F.Cc1cc(C(F)(F)F)nn1C([N-]C(C)C)[N-]C(C)C.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.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3]
InChIInChI=1S/C13H10F2N.C12H19F3N4.2C12H5F2N2.2C10H5F2N2.C10H18N4.C9H15F3N6.2C9H17N5.5Ir/c1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;1-7(2)16-11(17-8(3)4)19-9(5)6-10(18-19)12(13,14)15;2*1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;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)14-6-5-11-7-14;1-5(2)13-8(14-6(3)4)18-7(9(10,11)12)15-16-17-18;2*1-7(2)12-9(13-8(3)4)14-6-10-5-11-14;;;;;/h4-7H,1-2H3;6-8,11H,1-5H3;2*2-4,6-7H;2*1-3,5-6H;5-10H,1-4H3;5-6,8H,1-4H3;2*5-9H,1-4H3;;;;;/q-1;-2;4*-1;4*-2;5*+3
InChIKeyKTUFSIFTBJZBKF-UHFFFAOYSA-N
XLogP29.07
TPSA380.61 Ų
H-Bond Donors
H-Bond Acceptors21
Rotatable Bonds30
Heavy Atoms160
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5003117.38
LogP ≤ 529.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1021

Computed Properties (RDKit)

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

Analyze bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide with MolForge

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Frequently Asked Questions

What is the IUPAC name of bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide?
The IUPAC name of bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide (CID 161287731) is bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide.
What is the SMILES notation for bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide?
The canonical SMILES for bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide is CC(C)[N-]C([N-]C(C)C)n1ccnc1.CC(C)[N-]C([N-]C(C)C)n1cncn1.CC(C)[N-]C([N-]C(C)C)n1cncn1.CC(C)[N-]C([N-]C(C)C)n1nnnc1C(F)(F)F.Cc1cc(C(F)(F)F)nn1C([N-]C(C)C)[N-]C(C)C.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.[C-]#[N+]c1c(F)c[c-]c(-c2ccccn2)c1F.[Ir+3].[Ir+3].[Ir+3].[Ir+3].[Ir+3].
What is the InChIKey of bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide?
The InChIKey is KTUFSIFTBJZBKF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10F2N.C12H19F3N4.2C12H5F2N2.2C10H5F2N2.C10H18N4.C9H15F3N6.2C9H17N5.5Ir/c1-8-5-6-16-12(7-8)10-3-4-11(14)9(2)13(10)15;1-7(2)16-11(17-8(3)4)19-9(5)6-10(18-19)12(13,14)15;2*1-15-12-9(13)6-5-8(11(12)14)10-4-2-3-7-16-10;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)14-6-5-11-7-14;1-5(2)13-8(14-6(3)4)18-7(9(10,11)12)15-16-17-18;2*1-7(2)12-9(13-8(3)4)14-6-10-5-11-14;;;;;/h4-7H,1-2H3;6-8,11H,1-5H3;2*2-4,6-7H;2*1-3,5-6H;5-10H,1-4H3;5-6,8H,1-4H3;2*5-9H,1-4H3;;;;;/q-1;-2;4*-1;4*-2;5*+3.
What are the key properties of bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide?
bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide has a molecular weight of 3117.38 g/mol, XLogP of 29.07, 30 rotatable bonds, 0 hydrogen bond donors, and 21 hydrogen bond acceptors.
Where does this data come from?
All data for bis(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);[imidazol-1-yl(propan-2-ylazanidyl)methyl]-propan-2-ylazanide;pentakis(iridium(3+));[[5-methyl-3-(trifluoromethyl)pyrazol-1-yl]-propan-2-ylazanidylmethyl]-propan-2-ylazanide;bis(propan-2-yl-[propan-2-ylazanidyl(1,2,4-triazol-1-yl)methyl]azanide);propan-2-yl-[propan-2-ylazanidyl-[5-(trifluoromethyl)tetrazol-1-yl]methyl]azanide is sourced from PubChem (CID 161287731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).