6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

C46H47IrN3OSi-2 — CID 169039393

IUPAC6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4nc(-c5ccccc5)ccc4c3c2)c1)C1CCCCC1.[Ir]
InChIInChI=1S/C29H25N2O.C17H22NSi.Ir/c1-3-7-20(8-4-1)17-21-15-16-30-27(18-21)23-11-14-28-25(19-23)24-12-13-26(31-29(24)32-28)22-9-5-2-6-10-22;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h2,5-6,9-10,12-16,18-20H,1,3-4,7-8,17H2;6-9,11-13H,1-5H3;/q2*-1;/i17D2;13D;
InChIKeyCTRHAWIVLMMGQE-SVPKLLFCSA-N
MW881.22 g/mol
LogP11.85
Rot. Bonds7

About 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium

6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (PubChem CID 169039393) has the molecular formula C46H47IrN3OSi-2 and a molecular weight of 881.22 g/mol. Its IUPAC name is 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.

Molecular Properties

Compound Name6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
PubChem CID169039393
Molecular FormulaC46H47IrN3OSi-2
Molecular Weight881.22 g/mol
Exact Mass881.33
IUPAC Name6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
SMILES[2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4nc(-c5ccccc5)ccc4c3c2)c1)C1CCCCC1.[Ir]
InChIInChI=1S/C29H25N2O.C17H22NSi.Ir/c1-3-7-20(8-4-1)17-21-15-16-30-27(18-21)23-11-14-28-25(19-23)24-12-13-26(31-29(24)32-28)22-9-5-2-6-10-22;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h2,5-6,9-10,12-16,18-20H,1,3-4,7-8,17H2;6-9,11-13H,1-5H3;/q2*-1;/i17D2;13D;
InChIKeyCTRHAWIVLMMGQE-SVPKLLFCSA-N
XLogP11.85
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500881.22
LogP ≤ 511.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium with MolForge

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Related Compounds

4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166576585
4-[cyclopentyl(dideuterio)methyl]-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 166578358
6-[4-(cyclohexylmethyl)-2-pyridinyl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 155612679
4-[cyclopentyl(dideuterio)methyl]-2-(3H-dibenzofuran-3-id-2-yl)pyridine;[6-[7-(1-deuterio-1-phenylethyl)-3H-dibenzofuran-3-id-4-yl]-4-(2-deuteriopropan-2-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162707946
iridium;2-phenyl-6-(4-propan-2-yl-2-pyridinyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 155612220
4-[cyclopentyl(dideuterio)methyl]-2-(9-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166577689
8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-(1-deuteriocyclohexyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(1,1-dideuterio-2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 155611154
5-tert-butyl-8-[4-(cyclopentylmethyl)-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 167332662
CID 155610912
CID 155610912
4-[cyclopentyl(dideuterio)methyl]-2-(8-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;iridium;2-phenyl-4-(2-phenylpropan-2-yl)pyridine
CID 162710449
4-[cyclohexyl(dideuterio)methyl]-2-[7-(4-phenylphenyl)-3H-dibenzothiophen-3-id-2-yl]pyridine;[6-[3-(1-deuteriocyclopentyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
CID 166578359
8-[4-(1-cyclohexyl-1-deuterioethyl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-deuterio-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-[cyclopentyl(dideuterio)methyl]-2-pyridinyl]-2,3,4,5,6-pentadeuterio-7H-[1]benzofuro[2,3-b]pyridin-7-ide;8-[4-(2-deuterio-3-methylbutan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tetrakis([4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane);tetrakis(iridium)
CID 159640743

Frequently Asked Questions

What is the IUPAC name of 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The IUPAC name of 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium (CID 169039393) is 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium.
What is the SMILES notation for 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The canonical SMILES for 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is [2H]C(C)(C)c1cc(-c2[c-]cccc2)ncc1[Si](C)(C)C.[2H]C([2H])(c1ccnc(-c2[c-]cc3oc4nc(-c5ccccc5)ccc4c3c2)c1)C1CCCCC1.[Ir].
What is the InChIKey of 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
The InChIKey is CTRHAWIVLMMGQE-SVPKLLFCSA-N. The full InChI is InChI=1S/C29H25N2O.C17H22NSi.Ir/c1-3-7-20(8-4-1)17-21-15-16-30-27(18-21)23-11-14-28-25(19-23)24-12-13-26(31-29(24)32-28)22-9-5-2-6-10-22;1-13(2)15-11-16(14-9-7-6-8-10-14)18-12-17(15)19(3,4)5;/h2,5-6,9-10,12-16,18-20H,1,3-4,7-8,17H2;6-9,11-13H,1-5H3;/q2*-1;/i17D2;13D;.
What are the key properties of 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium?
6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium has a molecular weight of 881.22 g/mol, XLogP of 11.85, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-[cyclohexyl(dideuterio)methyl]-2-pyridinyl]-2-phenyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;[4-(2-deuteriopropan-2-yl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium is sourced from PubChem (CID 169039393), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).