2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine

C31H20IrN2OS-2 — CID 168829834

IUPAC2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2cc4ccsc4cc23)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C19H10NOS.C12H10N.Ir/c1-2-8-20-16(6-1)14-5-3-4-13-15-11-18-12(7-9-22-18)10-17(15)21-19(13)14;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-4,6-11H;2-5,7-9H,1H3;/q2*-1;/i1D,2D,6D,8D;;
InChIKeyNMFMTPJIJQFRCJ-SJVFWMFESA-N
MW664.82 g/mol
LogP8.52
Rot. Bonds2

About 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine

2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168829834) has the molecular formula C31H20IrN2OS-2 and a molecular weight of 664.82 g/mol. Its IUPAC name is 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID168829834
Molecular FormulaC31H20IrN2OS-2
Molecular Weight664.82 g/mol
Exact Mass665.12
IUPAC Name2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2cc4ccsc4cc23)c([2H])c([2H])c1[2H].[Ir]
InChIInChI=1S/C19H10NOS.C12H10N.Ir/c1-2-8-20-16(6-1)14-5-3-4-13-15-11-18-12(7-9-22-18)10-17(15)21-19(13)14;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-4,6-11H;2-5,7-9H,1H3;/q2*-1;/i1D,2D,6D,8D;;
InChIKeyNMFMTPJIJQFRCJ-SJVFWMFESA-N
XLogP8.52
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500664.82
LogP ≤ 58.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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
2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829924
iridium;2-phenyl-5-(trideuteriomethyl)pyridine;2,3,4,5-tetradeuterio-6-(3H-dibenzofuran-3-id-4-yl)pyridine
CID 154587965
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
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168830080
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
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
iridium;5-methyl-2-phenylpyridine;8-thieno[3,2-b]pyridin-5-yl-2-(trideuteriomethyl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828732
CID 159166541
CID 159166541
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829787
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600

Frequently Asked Questions

What is the IUPAC name of 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 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) is 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[2H]c1nc(-c2[c-]ccc3c2oc2cc4ccsc4cc23)c([2H])c([2H])c1[2H].[Ir].
What is the InChIKey of 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is NMFMTPJIJQFRCJ-SJVFWMFESA-N. The full InChI is InChI=1S/C19H10NOS.C12H10N.Ir/c1-2-8-20-16(6-1)14-5-3-4-13-15-11-18-12(7-9-22-18)10-17(15)21-19(13)14;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-4,6-11H;2-5,7-9H,1H3;/q2*-1;/i1D,2D,6D,8D;;.
What are the key properties of 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine?
2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 664.82 g/mol, XLogP of 8.52, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-3,4,5,6-tetradeuteriopyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).