8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate

C111H107F3Ir2N8O7S — CID 159986816

IUPAC8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate
SMILESCO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(CC(C)(C)C)ccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(CC(C)(C)C)ccn3)cccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir+3].[Ir+3]
InChIInChI=1S/C22H22N2O.C22H21N2O.2C19H16N.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;2*1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,13H2,1-4H3;5-6,8-12H,13H2,1-4H3;2*3-9,11-13H,1-2H3;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1/i2*1D3;4*2D3;;;;;
InChIKeyVMEHCGODLSVHMX-JFXNJCGJSA-M
MW2156.73 g/mol
LogP26.94
Rot. Bonds16

About 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate

8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate (PubChem CID 159986816) has the molecular formula C111H107F3Ir2N8O7S and a molecular weight of 2156.73 g/mol. Its IUPAC name is 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate.

Molecular Properties

Compound Name8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate
PubChem CID159986816
Molecular FormulaC111H107F3Ir2N8O7S
Molecular Weight2156.73 g/mol
Exact Mass2156.83
IUPAC Name8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate
SMILESCO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(CC(C)(C)C)ccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(CC(C)(C)C)ccn3)cccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir+3].[Ir+3]
InChIInChI=1S/C22H22N2O.C22H21N2O.2C19H16N.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;2*1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,13H2,1-4H3;5-6,8-12H,13H2,1-4H3;2*3-9,11-13H,1-2H3;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1/i2*1D3;4*2D3;;;;;
InChIKeyVMEHCGODLSVHMX-JFXNJCGJSA-M
XLogP26.94
TPSA227.06 Ų
H-Bond Donors2
H-Bond Acceptors15
Rotatable Bonds16
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002156.73
LogP ≤ 526.94
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1015

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate?
The IUPAC name of 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate (CID 159986816) is 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate.
What is the SMILES notation for 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate?
The canonical SMILES for 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate is CO.CO.O=S(=O)([O-])C(F)(F)F.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C)cn2)cc1-c1ccccc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(CC(C)(C)C)ccn3)[c-]ccc12.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(CC(C)(C)C)ccn3)cccc12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C.[Ir+3].[Ir+3].
What is the InChIKey of 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate?
The InChIKey is VMEHCGODLSVHMX-JFXNJCGJSA-M. The full InChI is InChI=1S/C22H22N2O.C22H21N2O.2C19H16N.2C13H12N.CHF3O3S.2CH4O.2Ir/c2*1-14-8-9-17-16-6-5-7-18(20(16)25-21(17)24-14)19-12-15(10-11-23-19)13-22(2,3)4;2*1-14-8-11-19(20-13-14)17-10-9-15(2)18(12-17)16-6-4-3-5-7-16;2*1-10-8-13(14-9-11(10)2)12-6-4-3-5-7-12;2-1(3,4)8(5,6)7;2*1-2;;/h5-12H,13H2,1-4H3;5-6,8-12H,13H2,1-4H3;2*3-9,11-13H,1-2H3;2*3-6,8-9H,1-2H3;(H,5,6,7);2*2H,1H3;;/q;5*-1;;;;2*+3/p-1/i2*1D3;4*2D3;;;;;.
What are the key properties of 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate?
8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate has a molecular weight of 2156.73 g/mol, XLogP of 26.94, 16 rotatable bonds, 2 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-[1]benzofuro[2,3-b]pyridine;8-[4-(2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(iridium(3+));methanol;bis(5-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);bis(4-methyl-2-phenyl-5-(trideuteriomethyl)pyridine);trifluoromethanesulfonate is sourced from PubChem (CID 159986816), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).