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

C37H32IrN2OS-2 — CID 168829662

IUPAC4-tert-butyl-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1sc2ccc3c4cc[c-]c(-c5cc(C(C)(C)C)ccn5)c4oc3c2c1C.[Ir]
InChIInChI=1S/C25H22NOS.C12H10N.Ir/c1-14-15(2)28-21-10-9-18-17-7-6-8-19(23(17)27-24(18)22(14)21)20-13-16(11-12-26-20)25(3,4)5;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-7,9-13H,1-5H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyIVRLTPSBKXBYCK-UHFFFAOYSA-N
MW744.96 g/mol
LogP10.43
Rot. Bonds2

About 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

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 (PubChem CID 168829662) has the molecular formula C37H32IrN2OS-2 and a molecular weight of 744.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-tert-butyl-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;5-methyl-2-phenylpyridine
PubChem CID168829662
Molecular FormulaC37H32IrN2OS-2
Molecular Weight744.96 g/mol
Exact Mass745.19
IUPAC Name4-tert-butyl-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;5-methyl-2-phenylpyridine
SMILESCc1ccc(-c2[c-]cccc2)nc1.Cc1sc2ccc3c4cc[c-]c(-c5cc(C(C)(C)C)ccn5)c4oc3c2c1C.[Ir]
InChIInChI=1S/C25H22NOS.C12H10N.Ir/c1-14-15(2)28-21-10-9-18-17-7-6-8-19(23(17)27-24(18)22(14)21)20-13-16(11-12-26-20)25(3,4)5;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-7,9-13H,1-5H3;2-5,7-9H,1H3;/q2*-1;
InChIKeyIVRLTPSBKXBYCK-UHFFFAOYSA-N
XLogP10.43
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500744.96
LogP ≤ 510.43
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 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 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[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829787
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
5-(1,1-dideuterio-2,2-dimethylpropyl)-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2,6-dimethylphenyl)pyridine;iridium;2-phenylpyridine
CID 168829963
8-(2,3-dimethylthieno[2,3-c]pyridin-5-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168828401
4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
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)-5-methyl-2-pyridinyl]-1-methyl-9H-[1]benzofuro[3,2-h]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522725
8-(2,3-dimethylthieno[2,3-b]pyridin-6-yl)-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;iridium;5-methyl-2-phenylpyridine
CID 168828899
4-(1,1-dideuterio-2,2-dimethylpropyl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829462
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-9H-[1]benzofuro[2,3-f]isoquinolin-9-ide;iridium;5-methyl-2-phenylpyridine
CID 172522714
4-tert-butyl-2-(1,2-dimethyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)pyridine;4,5-dimethyl-2-(4-methylbenzene-6-id-1-yl)pyridine;iridium
CID 168829388
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1ccc(-c2[c-]cccc2)nc1.Cc1sc2ccc3c4cc[c-]c(-c5cc(C(C)(C)C)ccn5)c4oc3c2c1C.[Ir].
What is the InChIKey of 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?
The InChIKey is IVRLTPSBKXBYCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NOS.C12H10N.Ir/c1-14-15(2)28-21-10-9-18-17-7-6-8-19(23(17)27-24(18)22(14)21)20-13-16(11-12-26-20)25(3,4)5;1-10-7-8-12(13-9-10)11-5-3-2-4-6-11;/h6-7,9-13H,1-5H3;2-5,7-9H,1H3;/q2*-1;.
What are the key properties of 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?
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 has a molecular weight of 744.96 g/mol, XLogP of 10.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 168829662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).