2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine

C34H26IrN2OS-2 — CID 168830040

IUPAC2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine
SMILESCc1cnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)cc1C(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H18NOS.C11H8N.Ir/c1-13(2)19-11-20(24-12-14(19)3)17-6-4-5-15-16-7-8-21-18(9-10-26-21)23(16)25-22(15)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-13H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyHGIRWRWEWPAMCR-UHFFFAOYSA-N
MW702.88 g/mol
LogP9.64
Rot. Bonds3

About 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine

2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine (PubChem CID 168830040) has the molecular formula C34H26IrN2OS-2 and a molecular weight of 702.88 g/mol. Its IUPAC name is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine
PubChem CID168830040
Molecular FormulaC34H26IrN2OS-2
Molecular Weight702.88 g/mol
Exact Mass703.14
IUPAC Name2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine
SMILESCc1cnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)cc1C(C)C.[Ir].[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C23H18NOS.C11H8N.Ir/c1-13(2)19-11-20(24-12-14(19)3)17-6-4-5-15-16-7-8-21-18(9-10-26-21)23(16)25-22(15)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-13H,1-3H3;1-6,8-9H;/q2*-1;
InChIKeyHGIRWRWEWPAMCR-UHFFFAOYSA-N
XLogP9.64
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500702.88
LogP ≤ 59.64
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-(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-(3,3-dimethylbutan-2-yl)pyridine;iridium;2-phenylpyridine
CID 168829683
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
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
5-(2,6-dimethylphenyl)-2-(2-methyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-propan-2-ylpyridine;iridium;2-phenylpyridine
CID 168829399
4-(2-deuteriopropan-2-yl)-2-(2,3-dimethyl-8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-5-(trideuteriomethyl)pyridine;iridium;2-phenylpyridine
CID 168829917
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
iridium;6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]isoquinoline;2-phenylpyridine
CID 176779525
2-(8H-[1]benzothiolo[7,6-b][1]benzofuran-8-id-9-yl)-4-tert-butylpyridine;iridium;5-methyl-2-phenylpyridine
CID 168829787
iridium;5-methyl-6-[5-methyl-2-(9H-naphtho[1,2-b][1]benzofuran-9-id-10-yl)-4-pyridinyl]quinoline;2-phenylpyridine
CID 176779378
iridium;8-pyridin-2-yl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;trimethyl-(6-phenyl-4-propan-2-yl-3-pyridinyl)germane
CID 162776734
iridium;5-methyl-2-[7-(4-methylphenyl)-3H-dibenzothiophen-3-id-4-yl]-4-propan-2-ylpyridine;trimethyl-(6-phenyl-3-pyridinyl)silane
CID 166578309

Frequently Asked Questions

What is the IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine?
The IUPAC name of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine (CID 168830040) is 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine?
The canonical SMILES for 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine is Cc1cnc(-c2[c-]ccc3c2oc2c4ccsc4ccc32)cc1C(C)C.[Ir].[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine?
The InChIKey is HGIRWRWEWPAMCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18NOS.C11H8N.Ir/c1-13(2)19-11-20(24-12-14(19)3)17-6-4-5-15-16-7-8-21-18(9-10-26-21)23(16)25-22(15)17;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h4-5,7-13H,1-3H3;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)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine?
2-(8H-[1]benzothiolo[4,5-b][1]benzofuran-8-id-9-yl)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine has a molecular weight of 702.88 g/mol, XLogP of 9.64, 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)-5-methyl-4-propan-2-ylpyridine;iridium;2-phenylpyridine is sourced from PubChem (CID 168830040), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).