1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)

C41H34IrN3 — CID 59546908

IUPAC1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3ccccc23)cc(C([2H])([2H])[2H])c1.[Ir+3]
InChIInChI=1S/C17H14N.2C12H10N.Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-10H,1-2H3;2*2-7,9H,1H3;/q3*-1;+3/i1D3,2D3;;;
InChIKeyRSXTXODGRRJTAS-XHDKXBAGSA-N
MW767.00 g/mol
LogP10.03
Rot. Bonds5

About 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)

1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine) (PubChem CID 59546908) has the molecular formula C41H34IrN3 and a molecular weight of 767.00 g/mol. Its IUPAC name is 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine).

Molecular Properties

Compound Name1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)
PubChem CID59546908
Molecular FormulaC41H34IrN3
Molecular Weight767.00 g/mol
Exact Mass767.28
IUPAC Name1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)
SMILESCc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3ccccc23)cc(C([2H])([2H])[2H])c1.[Ir+3]
InChIInChI=1S/C17H14N.2C12H10N.Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-10H,1-2H3;2*2-7,9H,1H3;/q3*-1;+3/i1D3,2D3;;;
InChIKeyRSXTXODGRRJTAS-XHDKXBAGSA-N
XLogP10.03
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500767.00
LogP ≤ 510.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine) with MolForge

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Related Compounds

iridium(3+);1-phenylisoquinoline;bis(2-phenylpyridine)
CID 140815692
1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-(3-phenylbenzene-6-id-1-yl)pyridine;2-phenylpyridine
CID 168745218
iridium(3+);1-(3-isoquinolin-1-yl-5-methylbenzene-2-id-1-yl)isoquinoline;4-methyl-2,6-bis(2H-naphthalen-2-id-1-yl)pyridine
CID 59702665
2-(3H-dibenzofuran-3-id-4-yl)pyridine;1-(3,5-dimethylbenzene-6-id-1-yl)naphtho[2,1-f]isoquinoline;iridium(3+);2-phenylpyridine
CID 168745315
2-(3,5-dimethylbenzene-6-id-1-yl)quinoline;tris(iridium);tris(pentane-2,4-dione);1-phenylisoquinoline;phenyl-(3-pyridin-2-ylbenzene-4-id-1-yl)methanone
CID 160608161
iridium;4-(3-methylbenzene-6-id-1-yl)benzo[f]isoquinoline;4-methyl-2-phenylpyridine
CID 162470285
iridium;3-phenyl-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;1-phenylisoquinoline
CID 59621766
bromobenzene;iridium(3+);2-methylpyridine;bis(1-phenylisoquinoline)
CID 59336500
iridium;1-[3-(3-methylphenyl)benzene-6-id-1-yl]isoquinoline
CID 147779107
iridium(3+);4-(1,1,2,2,2-pentadeuterioethyl)-5-phenyl-2-phenylpyridine;bis(2-phenyl-6-(trideuteriomethyl)pyridine)
CID 59547003
CID 158059987
CID 158059987
bis(2-methylpyrido[2,3-b]indol-9-ide);bis(1-phenylisoquinoline);bis(platinum(2+))
CID 176622051

Frequently Asked Questions

What is the IUPAC name of 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The IUPAC name of 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine) (CID 59546908) is 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine).
What is the SMILES notation for 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The canonical SMILES for 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine) is Cc1cccc(-c2[c-]cccc2)n1.Cc1cccc(-c2[c-]cccc2)n1.[2H]C([2H])([2H])c1[c-]c(-c2nccc3ccccc23)cc(C([2H])([2H])[2H])c1.[Ir+3].
What is the InChIKey of 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)?
The InChIKey is RSXTXODGRRJTAS-XHDKXBAGSA-N. The full InChI is InChI=1S/C17H14N.2C12H10N.Ir/c1-12-9-13(2)11-15(10-12)17-16-6-4-3-5-14(16)7-8-18-17;2*1-10-6-5-9-12(13-10)11-7-3-2-4-8-11;/h3-10H,1-2H3;2*2-7,9H,1H3;/q3*-1;+3/i1D3,2D3;;;.
What are the key properties of 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine)?
1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine) has a molecular weight of 767.00 g/mol, XLogP of 10.03, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3,5-bis(trideuteriomethyl)benzene-6-id-1-yl]isoquinoline;iridium(3+);bis(2-methyl-6-phenylpyridine) is sourced from PubChem (CID 59546908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).