iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

C29H21IrN3S-2 — CID 154588177

IUPACiridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C17H11N2S.C12H10N.Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-10H,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D,3D,7D,10D;;
InChIKeyKCDRIWCRKBIUPG-JAQBKSPVSA-N
MW642.83 g/mol
LogP7.47
Rot. Bonds3

About iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide

iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (PubChem CID 154588177) has the molecular formula C29H21IrN3S-2 and a molecular weight of 642.83 g/mol. Its IUPAC name is iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.

Molecular Properties

Compound Nameiridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
PubChem CID154588177
Molecular FormulaC29H21IrN3S-2
Molecular Weight642.83 g/mol
Exact Mass643.15
IUPAC Nameiridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C17H11N2S.C12H10N.Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-10H,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D,3D,7D,10D;;
InChIKeyKCDRIWCRKBIUPG-JAQBKSPVSA-N
XLogP7.47
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500642.83
LogP ≤ 57.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide with MolForge

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Related Compounds

CID 159122348
CID 159122348
iridium;2,3,4,5-tetradeuterio-6-(3H-dibenzothiophen-3-id-4-yl)pyridine;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 154587571
iridium;5-methyl-2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2-methyl-7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)pyridine
CID 168829933
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine
CID 168829834
iridium;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide;5-(trideuteriomethyl)-2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 154587948
[4-(1,1-dideuterio-2-methylpropyl)-6-phenyl-3-pyridinyl]-trimethylsilane;8-[4-(1,1-dideuterio-2-methylpropyl)-5-(trideuteriomethyl)-2-pyridinyl]-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide;iridium
CID 155612758
CID 161419038
CID 161419038
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;10-pyridin-2-yl-3-(trideuteriomethyl)-9H-[1]benzofuro[2,3-f]quinolin-9-ide
CID 172522803
CID 159166541
CID 159166541
iridium(3+);bis(2-phenyl-5-(trideuteriomethyl)pyridine);8-pyridin-2-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 170655079
3,4-dideuterio-5-(2-deuteriopropan-2-yl)-2-phenylpyridine;iridium;2,3,4,5-tetradeuterio-6-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587720

Frequently Asked Questions

What is the IUPAC name of iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
The IUPAC name of iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide (CID 154588177) is iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide.
What is the SMILES notation for iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
The canonical SMILES for iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is Cc1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2sc2nc(C([2H])([2H])[2H])ccc23)c([2H])c([2H])c1[2H].[Ir].
What is the InChIKey of iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
The InChIKey is KCDRIWCRKBIUPG-JAQBKSPVSA-N. The full InChI is InChI=1S/C17H11N2S.C12H10N.Ir/c1-11-8-9-13-12-5-4-6-14(15-7-2-3-10-18-15)16(12)20-17(13)19-11;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h2-5,7-10H,1H3;2-5,7-9H,1H3;/q2*-1;/i1D3,2D,3D,7D,10D;;.
What are the key properties of iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide?
iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide has a molecular weight of 642.83 g/mol, XLogP of 7.47, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for iridium;5-methyl-2-phenylpyridine;8-(3,4,5,6-tetradeuterio-2-pyridinyl)-2-(trideuteriomethyl)-7H-[1]benzothiolo[2,3-b]pyridin-7-ide is sourced from PubChem (CID 154588177), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).