[4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline

C54H58IrN2OSi-2 — CID 169038872

IUPAC[4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline
SMILESCC(C)(C)Cc1cc(-c2[c-]ccc3c2CCCC3)ncc1[Si](C)(C)C.[Ir].[c-]1cc(-c2cccc3c2CCCC3)c2c(oc3ccccc32)c1-c1nccc2c1CCCC2
InChIInChI=1S/C31H26NO.C23H32NSi.Ir/c1-3-11-22-20(8-1)10-7-14-24(22)25-16-17-27(30-23-12-4-2-9-21(23)18-19-32-30)31-29(25)26-13-5-6-15-28(26)33-31;1-23(2,3)15-18-14-21(24-16-22(18)25(4,5)6)20-13-9-11-17-10-7-8-12-19(17)20;/h5-7,10,13-16,18-19H,1-4,8-9,11-12H2;9,11,14,16H,7-8,10,12,15H2,1-6H3;/q2*-1;
InChIKeyGFJQOWGDFXITBH-UHFFFAOYSA-N
MW971.37 g/mol
LogP13.43
Rot. Bonds5

About [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline

[4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline (PubChem CID 169038872) has the molecular formula C54H58IrN2OSi-2 and a molecular weight of 971.37 g/mol. Its IUPAC name is [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline.

Molecular Properties

Compound Name[4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline
PubChem CID169038872
Molecular FormulaC54H58IrN2OSi-2
Molecular Weight971.37 g/mol
Exact Mass971.40
IUPAC Name[4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline
SMILESCC(C)(C)Cc1cc(-c2[c-]ccc3c2CCCC3)ncc1[Si](C)(C)C.[Ir].[c-]1cc(-c2cccc3c2CCCC3)c2c(oc3ccccc32)c1-c1nccc2c1CCCC2
InChIInChI=1S/C31H26NO.C23H32NSi.Ir/c1-3-11-22-20(8-1)10-7-14-24(22)25-16-17-27(30-23-12-4-2-9-21(23)18-19-32-30)31-29(25)26-13-5-6-15-28(26)33-31;1-23(2,3)15-18-14-21(24-16-22(18)25(4,5)6)20-13-9-11-17-10-7-8-12-19(17)20;/h5-7,10,13-16,18-19H,1-4,8-9,11-12H2;9,11,14,16H,7-8,10,12,15H2,1-6H3;/q2*-1;
InChIKeyGFJQOWGDFXITBH-UHFFFAOYSA-N
XLogP13.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.37
LogP ≤ 513.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline with MolForge

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Related Compounds

iridium;1-[8-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline;trimethyl-[4-propan-2-yl-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]silane
CID 169038589
iridium;1-[8-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline;trimethyl-[6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]germane
CID 166576979
[4-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium;4-methyl-2-phenylpyridine
CID 164796899
[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;4-pentan-3-yl-2-(9-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 166578774
4-(2,2-dimethylpropyl)-5-methyl-2-(1-phenyldibenzofuran-4-yl)pyridine;4-(2,2-dimethylpropyl)-2-phenylpyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 169039106
4-(cyclohexylmethyl)-2-(7-methyl-1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;[6-(3-cyclopentylbenzene-6-id-1-yl)-4-(2,2-dimethylpropyl)-3-pyridinyl]-trimethylsilane;iridium
CID 169039237
1-(1-tert-butyldibenzofuran-4-yl)-6,7-dihydro-5H-cyclopenta[c]pyridine
CID 171576802
bis([4-(cyclopentylmethyl)-6-phenyl-3-pyridinyl]-trimethylgermane);6-[4-(cyclopentylmethyl)-5-propan-2-yl-2-pyridinyl]-2-(2,3,6-trimethylphenyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-(2,6-dimethylphenyl)-6-(5,6,7,8-tetrahydroisoquinolin-1-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;bis([4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane);tetrakis(iridium);5-(4-methyl-2-pyridinyl)-8-phenyl-6H-[1]benzofuro[2,3-b]pyridin-6-ide;2-phenyl-5-pyridin-2-yl-6H-[1]benzofuro[2,3-b]pyridin-6-ide
CID 162206600
4,5-dimethyl-2-phenylpyridine;[4-(3,4-dimethyl-2-pyridinyl)-3H-dibenzofuran-3-id-1-yl]-trimethylsilane;iridium
CID 164796971
iridium;5-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-[3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propyl]-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
CID 164796923
3-(3-benzyl-4-methylbenzene-6-id-1-yl)-[1]benzofuro[2,3-c]pyridine;[4-(2,2-dimethylpropyl)-6-(2-fluoro-3-methylbenzene-6-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium
CID 162710596
iridium;4-(2-methylpropyl)-2-(1-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;trimethyl-[4-(2-methylpropyl)-6-phenyl-3-pyridinyl]silane
CID 166577515

Frequently Asked Questions

What is the IUPAC name of [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline?
The IUPAC name of [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline (CID 169038872) is [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline.
What is the SMILES notation for [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline?
The canonical SMILES for [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline is CC(C)(C)Cc1cc(-c2[c-]ccc3c2CCCC3)ncc1[Si](C)(C)C.[Ir].[c-]1cc(-c2cccc3c2CCCC3)c2c(oc3ccccc32)c1-c1nccc2c1CCCC2.
What is the InChIKey of [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline?
The InChIKey is GFJQOWGDFXITBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26NO.C23H32NSi.Ir/c1-3-11-22-20(8-1)10-7-14-24(22)25-16-17-27(30-23-12-4-2-9-21(23)18-19-32-30)31-29(25)26-13-5-6-15-28(26)33-31;1-23(2,3)15-18-14-21(24-16-22(18)25(4,5)6)20-13-9-11-17-10-7-8-12-19(17)20;/h5-7,10,13-16,18-19H,1-4,8-9,11-12H2;9,11,14,16H,7-8,10,12,15H2,1-6H3;/q2*-1;.
What are the key properties of [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline?
[4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline has a molecular weight of 971.37 g/mol, XLogP of 13.43, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [4-(2,2-dimethylpropyl)-6-(5,6,7,8-tetrahydro-2H-naphthalen-2-id-1-yl)-3-pyridinyl]-trimethylsilane;iridium;1-[1-(5,6,7,8-tetrahydronaphthalen-1-yl)-3H-dibenzofuran-3-id-4-yl]-5,6,7,8-tetrahydroisoquinoline is sourced from PubChem (CID 169038872), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).