4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium

C47H41IrN3S-2 — CID 162709688

IUPAC4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cc3sc4nc5ccccc5cc4c3c2)ncc1C([2H])([2H])c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
InChIInChI=1S/C28H19N2S.C19H22N.Ir/c1-18-13-26(29-17-22(18)14-19-7-3-2-4-8-19)21-11-12-27-23(15-21)24-16-20-9-5-6-10-25(20)30-28(24)31-27;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h2-10,12-13,15-17H,14H2,1H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;/i1D3,14D2;1D3;
InChIKeyCONICMVCZXJSLF-MRLDZJCBSA-N
MW880.20 g/mol
LogP12.34
Rot. Bonds8

About 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium

4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium (PubChem CID 162709688) has the molecular formula C47H41IrN3S-2 and a molecular weight of 880.20 g/mol. Its IUPAC name is 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium.

Molecular Properties

Compound Name4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium
PubChem CID162709688
Molecular FormulaC47H41IrN3S-2
Molecular Weight880.20 g/mol
Exact Mass880.32
IUPAC Name4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium
SMILES[2H]C([2H])([2H])c1cc(-c2[c-]cc3sc4nc5ccccc5cc4c3c2)ncc1C([2H])([2H])c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir]
InChIInChI=1S/C28H19N2S.C19H22N.Ir/c1-18-13-26(29-17-22(18)14-19-7-3-2-4-8-19)21-11-12-27-23(15-21)24-16-20-9-5-6-10-25(20)30-28(24)31-27;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h2-10,12-13,15-17H,14H2,1H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;/i1D3,14D2;1D3;
InChIKeyCONICMVCZXJSLF-MRLDZJCBSA-N
XLogP12.34
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500880.20
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium with MolForge

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Related Compounds

4-benzyl-2-(7-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
CID 162709802
4-[dideuterio(phenyl)methyl]-2-phenyl-5-(trideuteriomethyl)pyridine;iridium;4-phenyl-2-phenyl-5-(trideuteriomethyl)pyridine
CID 162707508
4-(cyclohexylmethyl)-2-(8-phenyl-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 169038565
tris(4-benzyl-2-(3H-dibenzofuran-3-id-2-yl)-5-methylpyridine);5-benzyl-2-(3H-dibenzothiophen-3-id-2-yl)-4-methylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;tetrakis(iridium);4-methyl-2-(4-methylbenzene-6-id-1-yl)-5-(2-methylpropyl)pyridine;5-methyl-4-phenyl-2-phenylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 163503471
[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium;8-[5-phenyl-4-(trideuteriomethyl)-2-pyridinyl]-2,3-bis(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyrazin-7-ide
CID 162710155
2-[7,8-bis(trideuteriomethyl)-3H-dibenzofuran-3-id-2-yl]-5-phenyl-4-(trideuteriomethyl)pyridine;[4-[dideuterio(phenyl)methyl]-6-phenyl-3-pyridinyl]-trimethylsilane;iridium
CID 162708526
4-(cyclopentylmethyl)-2-(8-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;iridium;trimethyl-(4-phenyl-6-phenyl-3-pyridinyl)germane
CID 164712310
2-(3-benzylbenzene-6-id-1-yl)-4-propan-2-ylpyridine;4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium
CID 162710050
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-3H-benzimidazolo[1,2-c]quinazolin-3-ide;iridium
CID 164709240
4-(cyclopentylmethyl)-2-(8-fluoro-3H-dibenzothiophen-3-id-2-yl)pyridine;[4-(2,2-dimethylpropyl)-6-phenyl-3-pyridinyl]-trimethylgermane;iridium
CID 164711903
CID 168771829
CID 168771829
4-(cyclohexylmethyl)-5-methyl-2-phenylpyridine;iridium;2-(4-methylbenzene-6-id-1-yl)-4-(2-phenylpropan-2-yl)pyridine
CID 162708967

Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium?
The IUPAC name of 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium (CID 162709688) is 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium.
What is the SMILES notation for 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium?
The canonical SMILES for 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium is [2H]C([2H])([2H])c1cc(-c2[c-]cc3sc4nc5ccccc5cc4c3c2)ncc1C([2H])([2H])c1ccccc1.[2H]C([2H])([2H])c1cnc(-c2[c-]cccc2)cc1CC1CCCCC1.[Ir].
What is the InChIKey of 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium?
The InChIKey is CONICMVCZXJSLF-MRLDZJCBSA-N. The full InChI is InChI=1S/C28H19N2S.C19H22N.Ir/c1-18-13-26(29-17-22(18)14-19-7-3-2-4-8-19)21-11-12-27-23(15-21)24-16-20-9-5-6-10-25(20)30-28(24)31-27;1-15-14-20-19(17-10-6-3-7-11-17)13-18(15)12-16-8-4-2-5-9-16;/h2-10,12-13,15-17H,14H2,1H3;3,6-7,10,13-14,16H,2,4-5,8-9,12H2,1H3;/q2*-1;/i1D3,14D2;1D3;.
What are the key properties of 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium?
4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium has a molecular weight of 880.20 g/mol, XLogP of 12.34, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexylmethyl)-2-phenyl-5-(trideuteriomethyl)pyridine;2-[5-[dideuterio(phenyl)methyl]-4-(trideuteriomethyl)-2-pyridinyl]-3H-[1]benzothiolo[2,3-b]quinolin-3-ide;iridium is sourced from PubChem (CID 162709688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).