8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

C39H37F3IrN4OSi-2 — CID 156668931

IUPAC8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCn1c(-c2[c-]ccc3c2oc2nc(C(F)(F)F)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C21H13F3N3O.C18H24NSi.Ir/c1-2-27-16-9-4-3-8-15(16)25-19(27)14-7-5-6-12-13-10-11-17(21(22,23)24)26-20(13)28-18(12)14;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-6,8-11H,2H2,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyOCOJFCMGSZQPKQ-UHFFFAOYSA-N
MW855.05 g/mol
LogP10.13
Rot. Bonds6

About 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane

8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (PubChem CID 156668931) has the molecular formula C39H37F3IrN4OSi-2 and a molecular weight of 855.05 g/mol. Its IUPAC name is 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.

Molecular Properties

Compound Name8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
PubChem CID156668931
Molecular FormulaC39H37F3IrN4OSi-2
Molecular Weight855.05 g/mol
Exact Mass855.23
IUPAC Name8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
SMILESCC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCn1c(-c2[c-]ccc3c2oc2nc(C(F)(F)F)ccc23)nc2ccccc21.[Ir]
InChIInChI=1S/C21H13F3N3O.C18H24NSi.Ir/c1-2-27-16-9-4-3-8-15(16)25-19(27)14-7-5-6-12-13-10-11-17(21(22,23)24)26-20(13)28-18(12)14;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-6,8-11H,2H2,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;
InChIKeyOCOJFCMGSZQPKQ-UHFFFAOYSA-N
XLogP10.13
TPSA56.74 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500855.05
LogP ≤ 510.13
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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Frequently Asked Questions

What is the IUPAC name of 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The IUPAC name of 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane (CID 156668931) is 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane.
What is the SMILES notation for 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The canonical SMILES for 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is CC(C)Cc1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.CCn1c(-c2[c-]ccc3c2oc2nc(C(F)(F)F)ccc23)nc2ccccc21.[Ir].
What is the InChIKey of 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
The InChIKey is OCOJFCMGSZQPKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H13F3N3O.C18H24NSi.Ir/c1-2-27-16-9-4-3-8-15(16)25-19(27)14-7-5-6-12-13-10-11-17(21(22,23)24)26-20(13)28-18(12)14;1-14(2)11-16-12-17(15-9-7-6-8-10-15)19-13-18(16)20(3,4)5;/h3-6,8-11H,2H2,1H3;6-9,12-14H,11H2,1-5H3;/q2*-1;.
What are the key properties of 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane?
8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane has a molecular weight of 855.05 g/mol, XLogP of 10.13, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(1-ethylbenzimidazol-2-yl)-2-(trifluoromethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane is sourced from PubChem (CID 156668931), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).