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

C41H37IrN3O-2 — CID 162707340

IUPAC8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccccc1)c1nccc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)cc3c12.[Ir]
InChIInChI=1S/C28H25N2O.C13H12N.Ir/c1-28(2,3)18-20-11-13-29-23(16-20)21-9-10-25-22(17-21)27-24(30-14-12-26(27)31-25)15-19-7-5-4-6-8-19;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-14,16-17H,15,18H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i15D2,18D2;1D3,2D3;
InChIKeyKSJPHYPKEHRUTD-GBJPJPIPSA-N
MW790.05 g/mol
LogP10.19
Rot. Bonds7

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

8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (PubChem CID 162707340) has the molecular formula C41H37IrN3O-2 and a molecular weight of 790.05 g/mol. Its IUPAC name is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.

Molecular Properties

Compound Name8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
PubChem CID162707340
Molecular FormulaC41H37IrN3O-2
Molecular Weight790.05 g/mol
Exact Mass790.32
IUPAC Name8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccccc1)c1nccc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)cc3c12.[Ir]
InChIInChI=1S/C28H25N2O.C13H12N.Ir/c1-28(2,3)18-20-11-13-29-23(16-20)21-9-10-25-22(17-21)27-24(30-14-12-26(27)31-25)15-19-7-5-4-6-8-19;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-14,16-17H,15,18H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i15D2,18D2;1D3,2D3;
InChIKeyKSJPHYPKEHRUTD-GBJPJPIPSA-N
XLogP10.19
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500790.05
LogP ≤ 510.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Related Compounds

4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-(3H-naphtho[2,3-b][1]benzofuran-3-id-2-yl)pyridine;5-(dideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium
CID 166043925
6-[3-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]benzene-4-id-1-yl]-2-(trideuteriomethyl)-1,3-benzoxazole;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156665414
CID 162777121
CID 162777121
CID 162777281
CID 162777281
CID 162777290
CID 162777290
CID 163858726
CID 163858726
4-[dideuterio(phenyl)methyl]-5-phenyl-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 162708287
CID 166043896
CID 166043896
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(4-phenylbenzene-6-id-1-yl)pyridine;[4-[dideuterio(phenyl)methyl]-6-[2-fluoro-4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 162709636
2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;iridium;trimethyl-[6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 177279264
4-[4-[4-(1,1-dideuterio-2,2-dimethylpropyl)phenyl]-2-pyridinyl]-7-phenyl-3H-[1]benzofuro[2,3-b]carbazol-3-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 166044015

Frequently Asked Questions

What is the IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The IUPAC name of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine (CID 162707340) is 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine.
What is the SMILES notation for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The canonical SMILES for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is [2H]C([2H])([2H])c1c[c-]c(-c2ccc(C([2H])([2H])[2H])cn2)cc1.[2H]C([2H])(c1ccccc1)c1nccc2oc3c[c-]c(-c4cc(C([2H])([2H])C(C)(C)C)ccn4)cc3c12.[Ir].
What is the InChIKey of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
The InChIKey is KSJPHYPKEHRUTD-GBJPJPIPSA-N. The full InChI is InChI=1S/C28H25N2O.C13H12N.Ir/c1-28(2,3)18-20-11-13-29-23(16-20)21-9-10-25-22(17-21)27-24(30-14-12-26(27)31-25)15-19-7-5-4-6-8-19;1-10-3-6-12(7-4-10)13-8-5-11(2)9-14-13;/h4-8,10-14,16-17H,15,18H2,1-3H3;3-6,8-9H,1-2H3;/q2*-1;/i15D2,18D2;1D3,2D3;.
What are the key properties of 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine?
8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine has a molecular weight of 790.05 g/mol, XLogP of 10.19, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[4-(1,1-dideuterio-2,2-dimethylpropyl)-2-pyridinyl]-1-[dideuterio(phenyl)methyl]-7H-[1]benzofuro[3,2-c]pyridin-7-ide;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine is sourced from PubChem (CID 162707340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).