4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

C47H46IrN4O-2 — CID 170941177

IUPAC4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]cc(C([2H])([2H])[2H])c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])(C)C.[Ir]
InChIInChI=1S/C32H30N3O.C15H16N.Ir/c1-18(2)22-10-9-11-23(19(3)4)29(22)35-27-13-8-7-12-26(27)34-31(35)25-16-14-20(5)28-24-17-15-21(6)33-32(24)36-30(25)28;1-11(2)14-9-15(16-10-12(14)3)13-7-5-4-6-8-13;/h7-15,17-19H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,6D3;3D3,11D;
InChIKeyQZWLQOUMYHFGGZ-DSYWHCGFSA-N
MW885.19 g/mol
LogP12.63
Rot. Bonds9

About 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium

4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (PubChem CID 170941177) has the molecular formula C47H46IrN4O-2 and a molecular weight of 885.19 g/mol. Its IUPAC name is 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.

Molecular Properties

Compound Name4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
PubChem CID170941177
Molecular FormulaC47H46IrN4O-2
Molecular Weight885.19 g/mol
Exact Mass885.39
IUPAC Name4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
SMILES[2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]cc(C([2H])([2H])[2H])c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])(C)C.[Ir]
InChIInChI=1S/C32H30N3O.C15H16N.Ir/c1-18(2)22-10-9-11-23(19(3)4)29(22)35-27-13-8-7-12-26(27)34-31(35)25-16-14-20(5)28-24-17-15-21(6)33-32(24)36-30(25)28;1-11(2)14-9-15(16-10-12(14)3)13-7-5-4-6-8-13;/h7-15,17-19H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,6D3;3D3,11D;
InChIKeyQZWLQOUMYHFGGZ-DSYWHCGFSA-N
XLogP12.63
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500885.19
LogP ≤ 512.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium with MolForge

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Related Compounds

4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;1-[2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzothiophen-3-id-4-yl]benzimidazole;iridium
CID 170941193
1-[2,6-di(propan-2-yl)phenyl]-2-phenylbenzimidazole;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 176751389
5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;1-[4-phenyl-2,6-di(propan-2-yl)phenyl]-2-[7-phenyl-1-(trideuteriomethyl)-3H-dibenzofuran-3-id-4-yl]benzimidazole
CID 170941245
CID 176814873
CID 176814873
2,5-dimethyl-8-[1-(2,4,6-trimethylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156670634
CID 176814972
CID 176814972
1-[2,6-di(propan-2-yl)phenyl]-2-(7-propan-2-yl-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784473
1-[2,6-di(propan-2-yl)phenyl]-2-(7-fluoro-3H-dibenzofuran-3-id-4-yl)benzimidazole;iridium;2-phenyl-4,5-bis(trideuteriomethyl)pyridine
CID 176784485
4-tert-butyl-2-phenyl-5-(trideuteriomethyl)pyrimidine;2-(3,5-ditert-butylphenyl)-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-5-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 176645788
CID 176823231
CID 176823231
8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 156668216
4-(2-deuteriopropan-2-yl)-2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)-5-(trideuteriomethyl)pyridine;1-(2,6-dimethylphenyl)-2-phenylbenzimidazole;iridium
CID 177076077

Frequently Asked Questions

What is the IUPAC name of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The IUPAC name of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium (CID 170941177) is 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium.
What is the SMILES notation for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The canonical SMILES for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is [2H]C([2H])([2H])c1ccc2c(n1)oc1c(-c3nc4ccccc4n3-c3c(C(C)C)cccc3C(C)C)[c-]cc(C([2H])([2H])[2H])c12.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1C([2H])(C)C.[Ir].
What is the InChIKey of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
The InChIKey is QZWLQOUMYHFGGZ-DSYWHCGFSA-N. The full InChI is InChI=1S/C32H30N3O.C15H16N.Ir/c1-18(2)22-10-9-11-23(19(3)4)29(22)35-27-13-8-7-12-26(27)34-31(35)25-16-14-20(5)28-24-17-15-21(6)33-32(24)36-30(25)28;1-11(2)14-9-15(16-10-12(14)3)13-7-5-4-6-8-13;/h7-15,17-19H,1-6H3;4-7,9-11H,1-3H3;/q2*-1;/i5D3,6D3;3D3,11D;.
What are the key properties of 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium?
4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium has a molecular weight of 885.19 g/mol, XLogP of 12.63, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-deuteriopropan-2-yl)-2-phenyl-5-(trideuteriomethyl)pyridine;8-[1-[2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-2,5-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium is sourced from PubChem (CID 170941177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).