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

C36H30IrN2OS-2 — CID 168829924

IUPAC2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2cc4ccsc4cc23)cc1C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NOS.C12H10N.Ir/c1-14-13-25-20(12-19(14)24(2,3)4)17-7-5-6-16-18-11-22-15(8-9-27-22)10-21(18)26-23(16)17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-6,8-13H,1-4H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyRMSMUYVUJKEYQD-UHFFFAOYSA-N
MW730.93 g/mol
LogP10.12
Rot. Bonds2

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

2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168829924) has the molecular formula C36H30IrN2OS-2 and a molecular weight of 730.93 g/mol. Its IUPAC name is 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID168829924
Molecular FormulaC36H30IrN2OS-2
Molecular Weight730.93 g/mol
Exact Mass731.17
IUPAC Name2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2cc4ccsc4cc23)cc1C(C)(C)C.[Ir]
InChIInChI=1S/C24H20NOS.C12H10N.Ir/c1-14-13-25-20(12-19(14)24(2,3)4)17-7-5-6-16-18-11-22-15(8-9-27-22)10-21(18)26-23(16)17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-6,8-13H,1-4H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyRMSMUYVUJKEYQD-UHFFFAOYSA-N
XLogP10.12
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.93
LogP ≤ 510.12
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

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
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829696
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-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829787
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;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829554
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)-5-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829704
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
iridium;2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)-4,5-bis(trideuteriomethyl)pyridine;5-methyl-2-phenylpyridine
CID 168829214
2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(1,1-dideuterio-2,2-dimethylpropyl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829437
4-benzyl-5-methyl-2-phenylpyridine;iridium;5-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 162710274

Frequently Asked Questions

What is the IUPAC name of 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 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) is 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2cc4ccsc4cc23)cc1C(C)(C)C.[Ir].
What is the InChIKey of 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is RMSMUYVUJKEYQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H20NOS.C12H10N.Ir/c1-14-13-25-20(12-19(14)24(2,3)4)17-7-5-6-16-18-11-22-15(8-9-27-22)10-21(18)26-23(16)17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5-6,8-13H,1-4H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine?
2-(7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 730.93 g/mol, XLogP of 10.12, 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)-4-tert-butyl-5-methylpyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).