8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

C39H30IrN4O-2 — CID 171723145

IUPAC8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccccc3C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H22N3O.C11H8N.Ir/c1-17(2)19-9-4-6-13-24(19)31-25-14-7-5-12-23(25)30-27(31)22-11-8-10-20-21-16-15-18(3)29-28(21)32-26(20)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-17H,1-3H3;1-6,8-9H;/q2*-1;/i1D3,2D3,3D3,17D;;
InChIKeySTARNYHVRURSEV-KQNSQXOJSA-N
MW772.97 g/mol
LogP9.77
Rot. Bonds7

About 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine

8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (PubChem CID 171723145) has the molecular formula C39H30IrN4O-2 and a molecular weight of 772.97 g/mol. Its IUPAC name is 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.

Molecular Properties

Compound Name8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
PubChem CID171723145
Molecular FormulaC39H30IrN4O-2
Molecular Weight772.97 g/mol
Exact Mass773.27
IUPAC Name8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccccc3C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C28H22N3O.C11H8N.Ir/c1-17(2)19-9-4-6-13-24(19)31-25-14-7-5-12-23(25)30-27(31)22-11-8-10-20-21-16-15-18(3)29-28(21)32-26(20)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-17H,1-3H3;1-6,8-9H;/q2*-1;/i1D3,2D3,3D3,17D;;
InChIKeySTARNYHVRURSEV-KQNSQXOJSA-N
XLogP9.77
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500772.97
LogP ≤ 59.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine with MolForge

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Related Compounds

carbanide;4,5-dimethyl-2-phenylpyridine;tris(iridium);iridium(3+);2-methyl-8-(4-methyl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-methyl-2-phenylpyridine;2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis(2-phenyl-4,5-bis(trideuteriomethyl)pyridine);2-phenyl-1-(2-propan-2-ylphenyl)benzimidazole
CID 157049502
iridium(3+);bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 170655079
5-tert-butyl-2-phenylpyridine;iridium;8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 153485041
iridium;2-methyl-8-(4-methyl-3-phenylimidazo[4,5-c]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164824741
iridium;2-methyl-8-(1-phenylimidazo[4,5-b]pyridin-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-phenylpyridine
CID 164825325
8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis(iridium);bis(2-methyl-8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide);2-phenylpyridine;tris(2-phenyl-5-(trideuteriomethyl)pyridine)
CID 159013793
2-(4,6-difluoro-1,3,5-triazin-2-yl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 171051869
8-(2,3-dimethylthieno[2,3-c]pyridin-7-yl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828921
8-[2-(1-deuterio-2,2-dimethylpropyl)thieno[2,3-b]pyridin-6-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine
CID 168828941
8-[1-(2-tert-butylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 156672238
tris(iridium);tris(4-methyl-2-phenyl-5-(1,1,1,2-tetradeuteriopropan-2-yl)pyridine);2-methyl-8-[4-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[5-(1,1,1,2-tetradeuteriopropan-2-yl)-4-(trideuteriomethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 158239039
8-[1-(2-tert-butyl-4-triphenylen-2-ylphenyl)benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 170521066

Frequently Asked Questions

What is the IUPAC name of 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?
The IUPAC name of 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine (CID 171723145) is 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine.
What is the SMILES notation for 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?
The canonical SMILES for 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3ccccc3C([2H])(C([2H])([2H])[2H])C([2H])([2H])[2H])[c-]ccc12.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?
The InChIKey is STARNYHVRURSEV-KQNSQXOJSA-N. The full InChI is InChI=1S/C28H22N3O.C11H8N.Ir/c1-17(2)19-9-4-6-13-24(19)31-25-14-7-5-12-23(25)30-27(31)22-11-8-10-20-21-16-15-18(3)29-28(21)32-26(20)22;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-10,12-17H,1-3H3;1-6,8-9H;/q2*-1;/i1D3,2D3,3D3,17D;;.
What are the key properties of 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine?
8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine has a molecular weight of 772.97 g/mol, XLogP of 9.77, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[1-[2-(1,1,1,2,3,3,3-heptadeuteriopropan-2-yl)phenyl]benzimidazol-2-yl]-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;2-phenylpyridine is sourced from PubChem (CID 171723145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).