1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

C48H39IrN3OSi-2 — CID 162708691

IUPAC1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(-c3ccccc3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccccc1)c1n[c-]c(-c2cc3ccccc3cn2)c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C27H17N2O.C21H22NSi.Ir/c1-2-8-18(9-3-1)14-24-26-21-12-6-7-13-25(21)30-27(26)22(17-29-24)23-15-19-10-4-5-11-20(19)16-28-23;1-16-10-12-18(13-11-16)20-14-19(17-8-6-5-7-9-17)21(15-22-20)23(2,3)4;/h1-13,15-16H,14H2;5-12,14-15H,1-4H3;/q2*-1;/i14D2;1D3;
InChIKeyQYQADYSLOWSSED-CFVCGBMHSA-N
MW899.19 g/mol
LogP11.65
Rot. Bonds7

About 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane

1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (PubChem CID 162708691) has the molecular formula C48H39IrN3OSi-2 and a molecular weight of 899.19 g/mol. Its IUPAC name is 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.

Molecular Properties

Compound Name1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
PubChem CID162708691
Molecular FormulaC48H39IrN3OSi-2
Molecular Weight899.19 g/mol
Exact Mass899.28
IUPAC Name1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
SMILES[2H]C([2H])([2H])c1c[c-]c(-c2cc(-c3ccccc3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccccc1)c1n[c-]c(-c2cc3ccccc3cn2)c2oc3ccccc3c12.[Ir]
InChIInChI=1S/C27H17N2O.C21H22NSi.Ir/c1-2-8-18(9-3-1)14-24-26-21-12-6-7-13-25(21)30-27(26)22(17-29-24)23-15-19-10-4-5-11-20(19)16-28-23;1-16-10-12-18(13-11-16)20-14-19(17-8-6-5-7-9-17)21(15-22-20)23(2,3)4;/h1-13,15-16H,14H2;5-12,14-15H,1-4H3;/q2*-1;/i14D2;1D3;
InChIKeyQYQADYSLOWSSED-CFVCGBMHSA-N
XLogP11.65
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500899.19
LogP ≤ 511.65
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 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane with MolForge

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Related Compounds

iridium;3-[1-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 162709282
2-[3-[dideuterio(phenyl)methyl]-4-fluorobenzene-6-id-1-yl]pyridine;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 162708437
iridium;2-[1-(2-phenylpropan-2-yl)-3H-dibenzofuran-3-id-4-yl]pyridine;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
CID 162707828
2-[1-[dideuterio(phenyl)methyl]-3H-dibenzofuran-3-id-4-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162709522
3-[3-benzyl-4-(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]germane
CID 162707252
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
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-tert-butyl-2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;trimethyl-[4-(trideuteriomethyl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane
CID 164711779
iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine;trimethyl-(1-phenyl-[1]benzofuro[3,2-c]pyridin-4-yl)silane
CID 155619246
2-(3H-dibenzofuran-3-id-4-yl)-4-phenyl-5-(trideuteriomethyl)pyridine;iridium;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 156621854
4-(2-deuteriopropan-2-yl)-2-(1-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;[4-(2-deuteriopropan-2-yl)-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 164712661
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;trimethyl-[6-(4-methylbenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
CID 162710240

Frequently Asked Questions

What is the IUPAC name of 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
The IUPAC name of 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane (CID 162708691) is 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane.
What is the SMILES notation for 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
The canonical SMILES for 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is [2H]C([2H])([2H])c1c[c-]c(-c2cc(-c3ccccc3)c([Si](C)(C)C)cn2)cc1.[2H]C([2H])(c1ccccc1)c1n[c-]c(-c2cc3ccccc3cn2)c2oc3ccccc3c12.[Ir].
What is the InChIKey of 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
The InChIKey is QYQADYSLOWSSED-CFVCGBMHSA-N. The full InChI is InChI=1S/C27H17N2O.C21H22NSi.Ir/c1-2-8-18(9-3-1)14-24-26-21-12-6-7-13-25(21)30-27(26)22(17-29-24)23-15-19-10-4-5-11-20(19)16-28-23;1-16-10-12-18(13-11-16)20-14-19(17-8-6-5-7-9-17)21(15-22-20)23(2,3)4;/h1-13,15-16H,14H2;5-12,14-15H,1-4H3;/q2*-1;/i14D2;1D3;.
What are the key properties of 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane?
1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane has a molecular weight of 899.19 g/mol, XLogP of 11.65, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[dideuterio(phenyl)methyl]-4-isoquinolin-3-yl-3H-[1]benzofuro[3,2-c]pyridin-3-ide;iridium;trimethyl-[4-phenyl-6-[4-(trideuteriomethyl)benzene-6-id-1-yl]-3-pyridinyl]silane is sourced from PubChem (CID 162708691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).