8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

C50H45F8IrN3O-2 — CID 165383687

IUPAC8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C([2H])([2H])[2H])cc(C([2H])([2H])C(C)(C)C)c5c4C(F)(F)C(F)(F)C(F)(F)C5(F)F)ccn3)[c-]ccc12.[Ir]
InChIInChI=1S/C33H25F8N2O.C17H20N.Ir/c1-16-13-19(15-29(3,4)5)25-26(31(36,37)33(40,41)32(38,39)30(25,34)35)24(16)18-11-12-42-23(14-18)22-8-6-7-20-21-10-9-17(2)43-28(21)44-27(20)22;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-7,9-14H,15H2,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3,15D2;1D3,11D2;
InChIKeyHCKRYNZHKKSSTI-JFCYGPSKSA-N
MW1061.21 g/mol
LogP14.63
Rot. Bonds8

About 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium

8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (PubChem CID 165383687) has the molecular formula C50H45F8IrN3O-2 and a molecular weight of 1061.21 g/mol. Its IUPAC name is 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.

Molecular Properties

Compound Name8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
PubChem CID165383687
Molecular FormulaC50H45F8IrN3O-2
Molecular Weight1061.21 g/mol
Exact Mass1061.39
IUPAC Name8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C([2H])([2H])[2H])cc(C([2H])([2H])C(C)(C)C)c5c4C(F)(F)C(F)(F)C(F)(F)C5(F)F)ccn3)[c-]ccc12.[Ir]
InChIInChI=1S/C33H25F8N2O.C17H20N.Ir/c1-16-13-19(15-29(3,4)5)25-26(31(36,37)33(40,41)32(38,39)30(25,34)35)24(16)18-11-12-42-23(14-18)22-8-6-7-20-21-10-9-17(2)43-28(21)44-27(20)22;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-7,9-14H,15H2,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3,15D2;1D3,11D2;
InChIKeyHCKRYNZHKKSSTI-JFCYGPSKSA-N
XLogP14.63
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms63
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001061.21
LogP ≤ 514.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

8-[4-[2,4-bis(trideuteriomethyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 162452635
carbanide;bis(5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);iridium;iridium(3+);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 163691018
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(2,6-dimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(trideuteriomethyl)pyridine
CID 171764251
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-[2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]phenyl]silane
CID 166043851
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-[dideuterio(phenyl)methyl]-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 162708414
CID 166044054
CID 166044054
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 169281762
CID 166044009
CID 166044009
4-tert-butyl-2-phenylpyridine;8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 168852858
[dideuterio-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]methyl]-trimethylsilane;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 168730916
bis(4,5-bis(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine);8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);8-[4-(1,1-dideuterio-2-methylpropyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;pentakis(iridium);2-methyl-8-[5-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(2-phenyl-4,5-bis(trideuteriomethyl)pyridine)
CID 161426523
5-tert-butyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;pentakis(iridium);4-methyl-2-[3-phenyl-4-(trideuteriomethyl)benzene-6-id-1-yl]-5-(trideuteriomethyl)pyridine;4-methyl-5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;tetrakis(trimethyl-[4-[2-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-5-(trideuteriomethyl)-4-pyridinyl]-3-(trideuteriomethyl)phenyl]silane);trimethyl-[3-(trideuteriomethyl)-4-[5-(trideuteriomethyl)-2-[2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl]-4-pyridinyl]phenyl]silane
CID 159311315

Frequently Asked Questions

What is the IUPAC name of 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?
The IUPAC name of 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium (CID 165383687) is 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium.
What is the SMILES notation for 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?
The canonical SMILES for 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])C(C)(C)C)cn2)cc1.[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3cc(-c4c(C([2H])([2H])[2H])cc(C([2H])([2H])C(C)(C)C)c5c4C(F)(F)C(F)(F)C(F)(F)C5(F)F)ccn3)[c-]ccc12.[Ir].
What is the InChIKey of 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?
The InChIKey is HCKRYNZHKKSSTI-JFCYGPSKSA-N. The full InChI is InChI=1S/C33H25F8N2O.C17H20N.Ir/c1-16-13-19(15-29(3,4)5)25-26(31(36,37)33(40,41)32(38,39)30(25,34)35)24(16)18-11-12-42-23(14-18)22-8-6-7-20-21-10-9-17(2)43-28(21)44-27(20)22;1-13-5-8-15(9-6-13)16-10-7-14(12-18-16)11-17(2,3)4;/h6-7,9-14H,15H2,1-5H3;5-8,10,12H,11H2,1-4H3;/q2*-1;/i1D3,2D3,15D2;1D3,11D2;.
What are the key properties of 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium?
8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium has a molecular weight of 1061.21 g/mol, XLogP of 14.63, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5,5,6,6,7,7,8,8-octafluoro-2-(trideuteriomethyl)naphthalen-1-yl]-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(1,1-dideuterio-2,2-dimethylpropyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium is sourced from PubChem (CID 165383687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).