3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane

C50H43IrN3O2Si-2 — CID 169039248

IUPAC3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane
SMILESCOc1cc[c-]c(-c2ccc([Si](C)(C)C)cn2)c1.Cc1cc(-c2cccc(-c3cccc4c3oc3c(-c5cc6ccccc6cn5)[c-]cc(C)c34)c2)cc(C)n1.[Ir]
InChIInChI=1S/C35H25N2O.C15H18NOSi.Ir/c1-21-14-15-30(32-19-25-8-4-5-9-27(25)20-36-32)35-33(21)31-13-7-12-29(34(31)38-35)26-11-6-10-24(18-26)28-16-22(2)37-23(3)17-28;1-17-13-7-5-6-12(10-13)15-9-8-14(11-16-15)18(2,3)4;/h4-14,16-20H,1-3H3;5,7-11H,1-4H3;/q2*-1;
InChIKeyYVZGRQDLAVCBEL-UHFFFAOYSA-N
MW938.22 g/mol
LogP12.36
Rot. Bonds6

About 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane

3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane (PubChem CID 169039248) has the molecular formula C50H43IrN3O2Si-2 and a molecular weight of 938.22 g/mol. Its IUPAC name is 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane.

Molecular Properties

Compound Name3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane
PubChem CID169039248
Molecular FormulaC50H43IrN3O2Si-2
Molecular Weight938.22 g/mol
Exact Mass938.28
IUPAC Name3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane
SMILESCOc1cc[c-]c(-c2ccc([Si](C)(C)C)cn2)c1.Cc1cc(-c2cccc(-c3cccc4c3oc3c(-c5cc6ccccc6cn5)[c-]cc(C)c34)c2)cc(C)n1.[Ir]
InChIInChI=1S/C35H25N2O.C15H18NOSi.Ir/c1-21-14-15-30(32-19-25-8-4-5-9-27(25)20-36-32)35-33(21)31-13-7-12-29(34(31)38-35)26-11-6-10-24(18-26)28-16-22(2)37-23(3)17-28;1-17-13-7-5-6-12(10-13)15-9-8-14(11-16-15)18(2,3)4;/h4-14,16-20H,1-3H3;5,7-11H,1-4H3;/q2*-1;
InChIKeyYVZGRQDLAVCBEL-UHFFFAOYSA-N
XLogP12.36
TPSA61.04 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500938.22
LogP ≤ 512.36
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

2,6-dimethyl-4-[3-(9-methyl-6-pyridin-2-yl-7H-dibenzofuran-7-id-4-yl)phenyl]pyridine;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane
CID 169038527
iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylgermane
CID 166576336
CID 176873979
CID 176873979
3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyldibenzothiophen-4-yl]isoquinoline
CID 169039149
iridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylsilane
CID 169039195
4-cyclohexyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-[4-(2,6-dimethyl-4-pyridinyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylsilane;iridium
CID 166573540
iridium;2-(7-naphthalen-1-yl-3H-dibenzofuran-3-id-2-yl)-4-phenylpyridine;trimethyl-[6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169038570
iridium;2-(3H-phenanthren-3-id-2-yl)pyridine;trimethyl-[6-(4-methyl-3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 164792166
iridium;3-[7-(2,3,4-trifluorophenyl)-3H-dibenzofuran-3-id-4-yl]isoquinoline;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166576562
4-(2-deuteriopropan-2-yl)-2-[6-(4-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166575526
1-(2-tert-butyl-6-phenylphenyl)-6-fluoro-2-[1-methyl-7-[3,4,5-tris(trideuteriomethyl)phenyl]-3H-dibenzofuran-3-id-4-yl]benzimidazole;iridium;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 171716923
iridium;3-methyl-2-(1-methyl-3H-dibenzofuran-3-id-4-yl)imidazo[4,5-c]pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 156657863

Frequently Asked Questions

What is the IUPAC name of 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane?
The IUPAC name of 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane (CID 169039248) is 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane.
What is the SMILES notation for 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane?
The canonical SMILES for 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane is COc1cc[c-]c(-c2ccc([Si](C)(C)C)cn2)c1.Cc1cc(-c2cccc(-c3cccc4c3oc3c(-c5cc6ccccc6cn5)[c-]cc(C)c34)c2)cc(C)n1.[Ir].
What is the InChIKey of 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane?
The InChIKey is YVZGRQDLAVCBEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H25N2O.C15H18NOSi.Ir/c1-21-14-15-30(32-19-25-8-4-5-9-27(25)20-36-32)35-33(21)31-13-7-12-29(34(31)38-35)26-11-6-10-24(18-26)28-16-22(2)37-23(3)17-28;1-17-13-7-5-6-12(10-13)15-9-8-14(11-16-15)18(2,3)4;/h4-14,16-20H,1-3H3;5,7-11H,1-4H3;/q2*-1;.
What are the key properties of 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane?
3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane has a molecular weight of 938.22 g/mol, XLogP of 12.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-[3-(2,6-dimethyl-4-pyridinyl)phenyl]-1-methyl-3H-dibenzofuran-3-id-4-yl]isoquinoline;iridium;[6-(3-methoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane is sourced from PubChem (CID 169039248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).