2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine

C35H28IrN2OS-2 — CID 168829787

IUPAC2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccsc32)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C23H18NOS.C12H10N.Ir/c1-23(2,3)15-9-11-24-19(13-15)18-6-4-5-16-17-8-7-14-10-12-26-22(14)21(17)25-20(16)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-13H,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyOVZAEPCMROWWIJ-UHFFFAOYSA-N
MW716.91 g/mol
LogP9.82
Rot. Bonds2

About 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine

2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168829787) has the molecular formula C35H28IrN2OS-2 and a molecular weight of 716.91 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID168829787
Molecular FormulaC35H28IrN2OS-2
Molecular Weight716.91 g/mol
Exact Mass717.16
IUPAC Name2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccsc32)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C23H18NOS.C12H10N.Ir/c1-23(2,3)15-9-11-24-19(13-15)18-6-4-5-16-17-8-7-14-10-12-26-22(14)21(17)25-20(16)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-13H,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyOVZAEPCMROWWIJ-UHFFFAOYSA-N
XLogP9.82
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500716.91
LogP ≤ 59.82
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

4-tert-butyl-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829662
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168830080
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
2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-(2,2-dimethylpropyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168830093
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
2-tert-butyl-8-[4-(2-deuteriopropan-2-yl)-2-pyridinyl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 154591082
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522714
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
8-(4-tert-butyl-2-pyridinyl)-2-fluoro-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;trimethyl-(6-phenyl-3-pyridinyl)germane
CID 164712344
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
2-(3H-dibenzofuran-3-id-4-yl)-4-(2-phenylpropan-2-yl)pyridine;iridium;2-phenyl-5-(trideuteriomethyl)pyridine
CID 162708497
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564

Frequently Asked Questions

What is the IUPAC name of 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine (CID 168829787) is 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine is CC(C)(C)c1ccnc(-c2[c-]ccc3c2oc2c3ccc3ccsc32)c1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is OVZAEPCMROWWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NOS.C12H10N.Ir/c1-23(2,3)15-9-11-24-19(13-15)18-6-4-5-16-17-8-7-14-10-12-26-22(14)21(17)25-20(16)18;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4-5,7-13H,1-3H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine?
2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 716.91 g/mol, XLogP of 9.82, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).