[4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium

C51H56IrN4OSi-2 — CID 170531845

IUPAC[4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium
SMILESCCC(C)c1cc(C)cc(C(C)CC)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2oc2nc(C)ccc23)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C28H31N2.C23H25N2OSi.Ir/c1-6-20(4)23-17-19(3)18-24(21(5)7-2)27(23)30-26-16-12-11-15-25(26)29-28(30)22-13-9-8-10-14-22;1-14(2)19-12-20(24-13-21(19)27(4,5)6)18-9-7-8-16-17-11-10-15(3)25-23(17)26-22(16)18;/h8-13,15-18,20-21H,6-7H2,1-5H3;7-8,10-14H,1-6H3;/q2*-1;/i;14D;
InChIKeyRESFXAYFSMMMCK-PGIUKUKXSA-N
MW962.35 g/mol
LogP13.65
Rot. Bonds9

About [4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium

[4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium (PubChem CID 170531845) has the molecular formula C51H56IrN4OSi-2 and a molecular weight of 962.35 g/mol. Its IUPAC name is [4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium.

Molecular Properties

Compound Name[4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium
PubChem CID170531845
Molecular FormulaC51H56IrN4OSi-2
Molecular Weight962.35 g/mol
Exact Mass962.39
IUPAC Name[4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium
SMILESCCC(C)c1cc(C)cc(C(C)CC)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2oc2nc(C)ccc23)ncc1[Si](C)(C)C.[Ir]
InChIInChI=1S/C28H31N2.C23H25N2OSi.Ir/c1-6-20(4)23-17-19(3)18-24(21(5)7-2)27(23)30-26-16-12-11-15-25(26)29-28(30)22-13-9-8-10-14-22;1-14(2)19-12-20(24-13-21(19)27(4,5)6)18-9-7-8-16-17-11-10-15(3)25-23(17)26-22(16)18;/h8-13,15-18,20-21H,6-7H2,1-5H3;7-8,10-14H,1-6H3;/q2*-1;/i;14D;
InChIKeyRESFXAYFSMMMCK-PGIUKUKXSA-N
XLogP13.65
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500962.35
LogP ≤ 513.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium;trimethyl-[6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]silane
CID 170531912
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-(2-phenylnaphthalen-1-yl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156670916
8-[1-(2-tert-butyl-6-phenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 156667498
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)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-(4-phenylphenyl)benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156669532
[4-(2-ethylbutyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156668187
[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium;2-methyl-8-(1-naphthalen-2-ylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 156672060
iridium;2-methyl-8-(1-phenylbenzimidazol-2-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156672373
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[1-(2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 156669962
[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[1-[2,6-di(propan-2-yl)phenyl]benzo[e]benzimidazol-2-yl]-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium
CID 176644006
8-[1-(4-tert-butyl-2,6-diphenylphenyl)benzimidazol-2-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 156667971
iridium;2-methyl-8-[1-[4-phenyl-2,6-di(propan-2-yl)phenyl]benzimidazol-2-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-(2-phenyl-5-trimethylsilyl-4-pyridinyl)benzonitrile
CID 156672326

Frequently Asked Questions

What is the IUPAC name of [4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium?
The IUPAC name of [4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium (CID 170531845) is [4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium.
What is the SMILES notation for [4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium?
The canonical SMILES for [4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium is CCC(C)c1cc(C)cc(C(C)CC)c1-n1c(-c2[c-]cccc2)nc2ccccc21.[2H]C(C)(C)c1cc(-c2[c-]ccc3c2oc2nc(C)ccc23)ncc1[Si](C)(C)C.[Ir].
What is the InChIKey of [4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium?
The InChIKey is RESFXAYFSMMMCK-PGIUKUKXSA-N. The full InChI is InChI=1S/C28H31N2.C23H25N2OSi.Ir/c1-6-20(4)23-17-19(3)18-24(21(5)7-2)27(23)30-26-16-12-11-15-25(26)29-28(30)22-13-9-8-10-14-22;1-14(2)19-12-20(24-13-21(19)27(4,5)6)18-9-7-8-16-17-11-10-15(3)25-23(17)26-22(16)18;/h8-13,15-18,20-21H,6-7H2,1-5H3;7-8,10-14H,1-6H3;/q2*-1;/i;14D;.
What are the key properties of [4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium?
[4-(2-deuteriopropan-2-yl)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium has a molecular weight of 962.35 g/mol, XLogP of 13.65, 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)-6-(2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-id-8-yl)-3-pyridinyl]-trimethylsilane;1-[2,6-di(butan-2-yl)-4-methylphenyl]-2-phenylbenzimidazole;iridium is sourced from PubChem (CID 170531845), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).