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

C31H20IrN2OS-2 — CID 168830080

IUPAC2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc2c(oc3ccc4ccsc4c32)c1-c1ccccn1
InChIInChI=1S/C19H10NOS.C12H10N.Ir/c1-2-10-20-15(6-1)13-4-3-5-14-17-16(21-18(13)14)8-7-12-9-11-22-19(12)17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-3,5-11H;2-5,7-9H,1H3;/q2*-1;
InChIKeyUJOYMQVLEGQCMQ-UHFFFAOYSA-N
MW660.80 g/mol
LogP8.52
Rot. Bonds2

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

2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168830080) has the molecular formula C31H20IrN2OS-2 and a molecular weight of 660.80 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID168830080
Molecular FormulaC31H20IrN2OS-2
Molecular Weight660.80 g/mol
Exact Mass661.09
IUPAC Name2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc2c(oc3ccc4ccsc4c32)c1-c1ccccn1
InChIInChI=1S/C19H10NOS.C12H10N.Ir/c1-2-10-20-15(6-1)13-4-3-5-14-17-16(21-18(13)14)8-7-12-9-11-22-19(12)17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-3,5-11H;2-5,7-9H,1H3;/q2*-1;
InChIKeyUJOYMQVLEGQCMQ-UHFFFAOYSA-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 ≤ 500660.80
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

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-(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
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
4-(dideuteriomethyl)-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829911
tris(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158275223
iridium;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
bis(iridium);2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 163719689
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;5-methyl-2-phenylpyridine;trimethyl-[6-[5-(trideuteriomethyl)-2-pyridinyl]-7H-dibenzofuran-7-id-1-yl]silane
CID 155608578
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-(9-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464733

Frequently Asked Questions

What is the IUPAC name of 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine (CID 168830080) is 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.[Ir].[c-]1ccc2c(oc3ccc4ccsc4c32)c1-c1ccccn1.
What is the InChIKey of 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is UJOYMQVLEGQCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10NOS.C12H10N.Ir/c1-2-10-20-15(6-1)13-4-3-5-14-17-16(21-18(13)14)8-7-12-9-11-22-19(12)17;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h1-3,5-11H;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 660.80 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-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168830080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).