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

C44H35IrN3O2Si-2 — CID 169039195

IUPACiridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylsilane
SMILESCOc1cc[c-]c(-c2cc(C)c([Si](C)(C)C)cn2)c1.N#Cc1ccc(-c2ccc3c(c2)oc2c[c-]c(-c4cc5ccccc5cn4)cc23)cc1.[Ir]
InChIInChI=1S/C28H15N2O.C16H20NOSi.Ir/c29-16-18-5-7-19(8-6-18)21-9-11-24-25-13-22(10-12-27(25)31-28(24)15-21)26-14-20-3-1-2-4-23(20)17-30-26;1-12-9-15(17-11-16(12)19(3,4)5)13-7-6-8-14(10-13)18-2;/h1-9,11-15,17H;6,8-11H,1-5H3;/q2*-1;
InChIKeyGQPZXPOTSWKOLF-UHFFFAOYSA-N
MW858.09 g/mol
LogP10.55
Rot. Bonds5

About 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

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 (PubChem CID 169039195) has the molecular formula C44H35IrN3O2Si-2 and a molecular weight of 858.09 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Nameiridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylsilane
PubChem CID169039195
Molecular FormulaC44H35IrN3O2Si-2
Molecular Weight858.09 g/mol
Exact Mass858.21
IUPAC Nameiridium;4-(8-isoquinolin-3-yl-7H-dibenzofuran-7-id-3-yl)benzonitrile;[6-(3-methoxybenzene-6-id-1-yl)-4-methyl-3-pyridinyl]-trimethylsilane
SMILESCOc1cc[c-]c(-c2cc(C)c([Si](C)(C)C)cn2)c1.N#Cc1ccc(-c2ccc3c(c2)oc2c[c-]c(-c4cc5ccccc5cn4)cc23)cc1.[Ir]
InChIInChI=1S/C28H15N2O.C16H20NOSi.Ir/c29-16-18-5-7-19(8-6-18)21-9-11-24-25-13-22(10-12-27(25)31-28(24)15-21)26-14-20-3-1-2-4-23(20)17-30-26;1-12-9-15(17-11-16(12)19(3,4)5)13-7-6-8-14(10-13)18-2;/h1-9,11-15,17H;6,8-11H,1-5H3;/q2*-1;
InChIKeyGQPZXPOTSWKOLF-UHFFFAOYSA-N
XLogP10.55
TPSA71.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.09
LogP ≤ 510.55
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

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
iridium;2-(7-naphthalen-1-yl-3H-dibenzofuran-3-id-2-yl)-4-phenylpyridine;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane
CID 169039406
2-(2H-dibenzofuran-2-id-3-yl)-5-(4-methylphenyl)-1,3,4-oxadiazole;bis(2-(2H-dibenzofuran-2-id-3-yl)-5-phenyl-1,3,4-oxadiazole);tris(iridium);trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane;bis(trimethyl-[4-phenyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane)
CID 160796393
iridium;3-(7-phenyl-3H-dibenzofuran-3-id-4-yl)isoquinoline;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166575511
bis([4-tert-butyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane);tris(2-(2H-dibenzofuran-2-id-3-yl)-5-phenyl-1,3,4-oxadiazole);tetrakis(iridium);2-(4-methylphenyl)-5-phenyl-1,3,4-oxadiazole;trimethyl-[4-methyl-6-(3-phenylbenzene-6-id-1-yl)-3-pyridinyl]silane;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 158241269
[4-tert-butyl-6-(3-phenoxybenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;tris(2-(2H-dibenzofuran-2-id-3-yl)pyridine);tris(iridium);trimethyl-[4-methyl-6-(3-phenoxybenzene-6-id-1-yl)-3-pyridinyl]silane;trimethyl-[6-(3-phenoxybenzene-6-id-1-yl)-4-phenyl-3-pyridinyl]silane
CID 159207909
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
2-[7-(4-fluorophenyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine;iridium;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)germane
CID 166577647
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-(7-phenyl-3H-dibenzofuran-3-id-2-yl)pyridine;trimethyl-[4-methyl-6-(4-methylbenzene-6-id-1-yl)-3-pyridinyl]germane
CID 166576951
iridium;4-pentan-3-yl-2-[8-(3,4,5-trifluorophenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;trimethyl-(4-methyl-6-phenyl-3-pyridinyl)silane
CID 169039041
iridium;4-methyl-2-(7-phenyl-2H-dibenzofuran-2-id-3-yl)pyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578482

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is COc1cc[c-]c(-c2cc(C)c([Si](C)(C)C)cn2)c1.N#Cc1ccc(-c2ccc3c(c2)oc2c[c-]c(-c4cc5ccccc5cn4)cc23)cc1.[Ir].
What is the InChIKey of 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?
The InChIKey is GQPZXPOTSWKOLF-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H15N2O.C16H20NOSi.Ir/c29-16-18-5-7-19(8-6-18)21-9-11-24-25-13-22(10-12-27(25)31-28(24)15-21)26-14-20-3-1-2-4-23(20)17-30-26;1-12-9-15(17-11-16(12)19(3,4)5)13-7-6-8-14(10-13)18-2;/h1-9,11-15,17H;6,8-11H,1-5H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 858.09 g/mol, XLogP of 10.55, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169039195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).