4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine

C52H53IrN3OSi-2 — CID 169038886

IUPAC4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine
SMILESC[Si](C)(C)c1cnc(-c2[c-]cc(C#N)cc2)cc1CC1CCCC1.Cc1cnc(-c2[c-]cc3oc4cc(-c5cccc6c5CCCC6)ccc4c3c2)cc1C(C)C.[Ir]
InChIInChI=1S/C31H28NO.C21H25N2Si.Ir/c1-19(2)27-17-29(32-18-20(27)3)23-12-14-30-28(15-23)26-13-11-22(16-31(26)33-30)25-10-6-8-21-7-4-5-9-24(21)25;1-24(2,3)21-15-23-20(18-10-8-17(14-22)9-11-18)13-19(21)12-16-6-4-5-7-16;/h6,8,10-11,13-19H,4-5,7,9H2,1-3H3;8-10,13,15-16H,4-7,12H2,1-3H3;/q2*-1;
InChIKeyNKOKVBRWGRTGQA-UHFFFAOYSA-N
MW956.32 g/mol
LogP13.12
Rot. Bonds7

About 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine

4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine (PubChem CID 169038886) has the molecular formula C52H53IrN3OSi-2 and a molecular weight of 956.32 g/mol. Its IUPAC name is 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine.

Molecular Properties

Compound Name4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine
PubChem CID169038886
Molecular FormulaC52H53IrN3OSi-2
Molecular Weight956.32 g/mol
Exact Mass956.36
IUPAC Name4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine
SMILESC[Si](C)(C)c1cnc(-c2[c-]cc(C#N)cc2)cc1CC1CCCC1.Cc1cnc(-c2[c-]cc3oc4cc(-c5cccc6c5CCCC6)ccc4c3c2)cc1C(C)C.[Ir]
InChIInChI=1S/C31H28NO.C21H25N2Si.Ir/c1-19(2)27-17-29(32-18-20(27)3)23-12-14-30-28(15-23)26-13-11-22(16-31(26)33-30)25-10-6-8-21-7-4-5-9-24(21)25;1-24(2,3)21-15-23-20(18-10-8-17(14-22)9-11-18)13-19(21)12-16-6-4-5-7-16;/h6,8,10-11,13-19H,4-5,7,9H2,1-3H3;8-10,13,15-16H,4-7,12H2,1-3H3;/q2*-1;
InChIKeyNKOKVBRWGRTGQA-UHFFFAOYSA-N
XLogP13.12
TPSA62.71 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.32
LogP ≤ 513.12
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 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine with MolForge

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Related Compounds

iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine;4-(5-trimethylgermyl-2-pyridinyl)benzene-5-ide-1-carbonitrile
CID 166575981
[4-(cyclopentylmethyl)-6-(2-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-propan-2-ylpyridine;iridium
CID 169039046
2-[7-(3-benzylphenyl)-3H-dibenzofuran-3-id-2-yl]-4-(2,2-dimethylpropyl)-5-methylpyridine;[4-(cyclohexylmethyl)-6-(3-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 169038935
iridium;5-methyl-2-(7-phenyl-3H-dibenzothiophen-3-id-4-yl)-4-propan-2-ylpyridine;4-(4-propan-2-yl-5-trimethylsilyl-2-pyridinyl)benzene-5-ide-1-carbonitrile
CID 171435922
4-[cyclopentyl(dideuterio)methyl]-2-[7-(2,6-dimethylphenyl)-3H-dibenzofuran-3-id-2-yl]pyridine;[6-[4-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-4-(1,1-dideuterio-2-methylpropyl)-3-pyridinyl]-trimethylsilane;iridium
CID 166576817
[4-(cyclohexylmethyl)-6-(3-methyl-4-phenylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;4-methyl-5-phenyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 166575144
[4-(2-bicyclo[2.2.2]octanylmethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;[4-(1-cyclopentylethyl)-6-phenyl-3-pyridinyl]-trimethylsilane;5-(2,4-dimethylphenyl)-4-methyl-2-phenylpyridine;5-(2,4-dimethylphenyl)-2-phenyl-4-propan-2-ylpyridine;5-(2,3-dimethylphenyl)-2-phenylpyridine;(4-ethyl-6-phenyl-3-pyridinyl)-trimethylsilane;tetrakis(iridium);2-phenyl-5-(5,6,7,8-tetrahydronaphthalen-1-yl)pyridine;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 157067548
[6-[3-(1-deuteriocyclohexyl)benzene-6-id-1-yl]-3-pyridinyl]-trimethylgermane;iridium;5-methyl-2-(7-phenyl-3H-dibenzofuran-3-id-2-yl)-4-propan-2-ylpyridine
CID 171435943
[4-(cyclopentylmethyl)-6-(3-propan-2-ylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 154591950
4-(cyclopentylmethyl)-2-[7-(2-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 166577921
[4-(cyclopentylmethyl)-6-(2-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;2-[7-(2,6-dimethylphenyl)-3H-dibenzothiophen-3-id-2-yl]-4-propan-2-ylpyridine;iridium
CID 169039433
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;5-methyl-2-(7-phenyl-3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine
CID 166578833

Frequently Asked Questions

What is the IUPAC name of 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine?
The IUPAC name of 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine (CID 169038886) is 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine.
What is the SMILES notation for 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine?
The canonical SMILES for 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine is C[Si](C)(C)c1cnc(-c2[c-]cc(C#N)cc2)cc1CC1CCCC1.Cc1cnc(-c2[c-]cc3oc4cc(-c5cccc6c5CCCC6)ccc4c3c2)cc1C(C)C.[Ir].
What is the InChIKey of 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine?
The InChIKey is NKOKVBRWGRTGQA-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H28NO.C21H25N2Si.Ir/c1-19(2)27-17-29(32-18-20(27)3)23-12-14-30-28(15-23)26-13-11-22(16-31(26)33-30)25-10-6-8-21-7-4-5-9-24(21)25;1-24(2,3)21-15-23-20(18-10-8-17(14-22)9-11-18)13-19(21)12-16-6-4-5-7-16;/h6,8,10-11,13-19H,4-5,7,9H2,1-3H3;8-10,13,15-16H,4-7,12H2,1-3H3;/q2*-1;.
What are the key properties of 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine?
4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine has a molecular weight of 956.32 g/mol, XLogP of 13.12, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(cyclopentylmethyl)-5-trimethylsilyl-2-pyridinyl]benzene-5-ide-1-carbonitrile;iridium;5-methyl-4-propan-2-yl-2-[7-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-2-yl]pyridine is sourced from PubChem (CID 169038886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).