2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine

C36H30IrN2OS-2 — CID 168829683

IUPAC2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine
SMILESCC(c1ccnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H22NOS.C11H8N.Ir/c1-15(25(2,3)4)16-10-12-26-21(14-16)19-7-5-6-17-18-8-9-22-20(11-13-28-22)24(18)27-23(17)19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-15H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyKJELXHFREJFFHJ-UHFFFAOYSA-N
MW730.93 g/mol
LogP10.36
Rot. Bonds3

About 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine (PubChem CID 168829683) has the molecular formula C36H30IrN2OS-2 and a molecular weight of 730.93 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine
PubChem CID168829683
Molecular FormulaC36H30IrN2OS-2
Molecular Weight730.93 g/mol
Exact Mass731.17
IUPAC Name2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine
SMILESCC(c1ccnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C25H22NOS.C11H8N.Ir/c1-15(25(2,3)4)16-10-12-26-21(14-16)19-7-5-6-17-18-8-9-22-20(11-13-28-22)24(18)27-23(17)19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-15H,1-4H3;1-6,8-9H;/q2*-1;
InChIKeyKJELXHFREJFFHJ-UHFFFAOYSA-N
XLogP10.36
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.93
LogP ≤ 510.36
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[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine
CID 168830040
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-(2,6-dimethylphenyl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine
CID 168829439
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
2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829787
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(2-deuteriopropan-2-yl)-5-(2,6-dimethylphenyl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 168829490
iridium;2-(6-phenyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-phenyl-4-propan-2-ylpyridine
CID 164797671
10-[4-(2,2-dimethylpropyl)-2-pyridinyl]-3-methyl-9H-[1]benzofuro[2,3-f]quinolin-9-ide;iridium;2-phenylpyridine
CID 172522984
4-(2,6-dimethylphenyl)-5-methyl-2-(2-methyl-8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)pyridine;iridium;2-phenylpyridine
CID 168829831
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
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
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
4-(3,3-dimethylbutan-2-yl)-2-[7-(3-fluorophenyl)-3H-dibenzofuran-3-id-4-yl]pyridine;iridium;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)silane
CID 171435893

Frequently Asked Questions

What is the IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine (CID 168829683) is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine is CC(c1ccnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)c1)C(C)(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine?
The InChIKey is KJELXHFREJFFHJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H22NOS.C11H8N.Ir/c1-15(25(2,3)4)16-10-12-26-21(14-16)19-7-5-6-17-18-8-9-22-20(11-13-28-22)24(18)27-23(17)19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h5-6,8-15H,1-4H3;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine?
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine has a molecular weight of 730.93 g/mol, XLogP of 10.36, 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[4,5-b][1]benzofuran-8-id-9-yl)-4-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168829683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).