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

C34H26IrN2OS-2 — CID 168829554

IUPAC4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1cc2ccc3oc4c(-c5cc(C)c(C)cn5)[c-]ccc4c3c2s1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C22H16NOS.C12H10N.Ir/c1-12-9-18(23-11-13(12)2)16-5-4-6-17-20-19(24-21(16)17)8-7-15-10-14(3)25-22(15)20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4,6-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyTZCFMUHINCEQLQ-UHFFFAOYSA-N
MW702.88 g/mol
LogP9.44
Rot. Bonds2

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

4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168829554) has the molecular formula C34H26IrN2OS-2 and a molecular weight of 702.88 g/mol. Its IUPAC name is 4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID168829554
Molecular FormulaC34H26IrN2OS-2
Molecular Weight702.88 g/mol
Exact Mass703.14
IUPAC Name4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1cc2ccc3oc4c(-c5cc(C)c(C)cn5)[c-]ccc4c3c2s1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir]
InChIInChI=1S/C22H16NOS.C12H10N.Ir/c1-12-9-18(23-11-13(12)2)16-5-4-6-17-20-19(24-21(16)17)8-7-15-10-14(3)25-22(15)20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4,6-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyTZCFMUHINCEQLQ-UHFFFAOYSA-N
XLogP9.44
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 59.44
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-(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
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[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829696
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168830080
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-8H-[1]benzothiolo[5,4-b][1]benzofuran-8-id-7-yl)pyridine
CID 168829580
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
4,5-dimethyl-2-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 170518801
4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium;5-methyl-2-(2-methyl-7H-[1]benzothiolo[5,6-b][1]benzofuran-7-id-8-yl)pyridine
CID 168829433
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;5-methyl-2-phenylpyridine;trimethyl-[6-(5-methyl-2-pyridinyl)-7H-dibenzofuran-7-id-3-yl]silane
CID 155608840
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600
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

Frequently Asked Questions

What is the IUPAC name of 4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 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) is 4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine is Cc1cc2ccc3oc4c(-c5cc(C)c(C)cn5)[c-]ccc4c3c2s1.Cc1ccc(-c2[c-]cccc2)nc1.[Ir].
What is the InChIKey of 4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is TZCFMUHINCEQLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H16NOS.C12H10N.Ir/c1-12-9-18(23-11-13(12)2)16-5-4-6-17-20-19(24-21(16)17)8-7-15-10-14(3)25-22(15)20;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h4,6-11H,1-3H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine?
4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 702.88 g/mol, XLogP of 9.44, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4,5-dimethyl-2-(2-methyl-8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).