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

C37H32IrN2OS-2 — CID 168829696

IUPAC2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2ccc4ccsc4c23)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C25H22NOS.C12H10N.Ir/c1-15-14-26-20(12-17(15)13-25(2,3)4)18-6-5-7-19-22-21(27-23(18)19)9-8-16-10-11-28-24(16)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5,7-12,14H,13H2,1-4H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyRVNGEJSJDNHITC-UHFFFAOYSA-N
MW744.96 g/mol
LogP10.41
Rot. Bonds3

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

2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine (PubChem CID 168829696) has the molecular formula C37H32IrN2OS-2 and a molecular weight of 744.96 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine.

Molecular Properties

Compound Name2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID168829696
Molecular FormulaC37H32IrN2OS-2
Molecular Weight744.96 g/mol
Exact Mass745.19
IUPAC Name2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2ccc4ccsc4c23)cc1CC(C)(C)C.[Ir]
InChIInChI=1S/C25H22NOS.C12H10N.Ir/c1-15-14-26-20(12-17(15)13-25(2,3)4)18-6-5-7-19-22-21(27-23(18)19)9-8-16-10-11-28-24(16)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5,7-12,14H,13H2,1-4H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyRVNGEJSJDNHITC-UHFFFAOYSA-N
XLogP10.41
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 510.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168830080
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-1-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522725
10-[4-(2,2-dimethylpropyl)-5-methyl-2-pyridinyl]-3-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522654
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[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-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829787
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
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
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
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-5-(trideuteriomethyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 162454581
CID 159253476
CID 159253476
iridium;5-methyl-2-phenylpyridine;trimethyl-[4-[5-methyl-4-[3,3,3-trideuterio-2,2-bis(trideuteriomethyl)propyl]-2-pyridinyl]-3H-dibenzofuran-3-id-1-yl]silane
CID 164796923

Frequently Asked Questions

What is the IUPAC name of 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine?
The IUPAC name of 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) is 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine.
What is the SMILES notation for 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine?
The canonical SMILES for 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine is Cc1ccc(-c2[c-]cccc2)nc1.Cc1cnc(-c2[c-]ccc3c2oc2ccc4ccsc4c23)cc1CC(C)(C)C.[Ir].
What is the InChIKey of 2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine?
The InChIKey is RVNGEJSJDNHITC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NOS.C12H10N.Ir/c1-15-14-26-20(12-17(15)13-25(2,3)4)18-6-5-7-19-22-21(27-23(18)19)9-8-16-10-11-28-24(16)22;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h5,7-12,14H,13H2,1-4H3;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)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine?
2-(8H-[1]benzothiolo[6,7-b][1]benzofuran-8-id-7-yl)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine has a molecular weight of 744.96 g/mol, XLogP of 10.41, 3 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)-4-(2,2-dimethylpropyl)-5-methylpyridine;iridium;5-methyl-2-phenylpyridine is sourced from PubChem (CID 168829696), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).