2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine

C30H18IrN2OS-2 — CID 176584077

IUPAC2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccc2oc3ccccc3c2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H10NOS.C11H8N.Ir/c1-3-9-15-12(6-1)18-13(7-5-10-16(18)21-15)19-20-14-8-2-4-11-17(14)22-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;1-6,8-9H;/q2*-1;
InChIKeyGXUPUVOLUIOKBR-UHFFFAOYSA-N
MW646.77 g/mol
LogP8.21
Rot. Bonds2

About 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine

2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine (PubChem CID 176584077) has the molecular formula C30H18IrN2OS-2 and a molecular weight of 646.77 g/mol. Its IUPAC name is 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine.

Molecular Properties

Compound Name2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine
PubChem CID176584077
Molecular FormulaC30H18IrN2OS-2
Molecular Weight646.77 g/mol
Exact Mass647.08
IUPAC Name2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine
SMILES[Ir].[c-]1ccc2oc3ccccc3c2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1
InChIInChI=1S/C19H10NOS.C11H8N.Ir/c1-3-9-15-12(6-1)18-13(7-5-10-16(18)21-15)19-20-14-8-2-4-11-17(14)22-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;1-6,8-9H;/q2*-1;
InChIKeyGXUPUVOLUIOKBR-UHFFFAOYSA-N
XLogP8.21
TPSA38.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 58.21
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

iridium;2-phenylpyridine;2-pyridin-2-yl-1,3-benzothiazole
CID 58281788
iridium;2-phenylpyridine;2,3,4,5-tetradeuterio-6-(2H-dibenzofuran-2-id-1-yl)pyridine
CID 154588154
iridium;6-phenyl-[1]benzothiolo[2,3-c]quinoline;2-phenylpyridine
CID 167354332
iridium;tris(2-phenylpyridine)
CID 23386734
4-(9,14-dioxapentacyclo[11.7.0.02,10.03,8.015,20]icosa-1(13),2(10),3,5,7,11,15,17,19-nonaen-11-yl)-2-phenylpyridine;iridium;2-phenylpyridine
CID 164802889
5-tert-butyl-3-(3H-dibenzofuran-3-id-4-yl)pyridazine;iridium;2-phenylpyridine
CID 172534963
bis(3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one);bis(4,7-diphenyl-1,10-phenanthroline);bis(iridium(3+));1,10-phenanthroline;tetrakis(2-phenylpyridine);rhodium(3+)
CID 162022968
3-(1,3-benzothiazol-2-yl)-4H-chromen-4-id-2-one;3-(1,3-benzothiazol-2-yl)-4-methanidylchromen-2-one;bis(4,7-diphenyl-1,10-phenanthroline);bis(iridium(3+));4-phenyl-2-(4-phenyl-2-pyridinyl)pyridine;tetrakis(2-phenylpyridine);rhodium(3+)
CID 158453379
iridium(3+);tris(2-phenyl-1,3-benzothiazole)
CID 58969594
2-(9-fluoro-3H-dibenzofuran-3-id-4-yl)pyridine;iridium;2-phenylpyridine
CID 153464733
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803
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 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine?
The IUPAC name of 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine (CID 176584077) is 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine.
What is the SMILES notation for 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine?
The canonical SMILES for 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine is [Ir].[c-]1ccc2oc3ccccc3c2c1-c1nc2ccccc2s1.[c-]1ccccc1-c1ccccn1.
What is the InChIKey of 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine?
The InChIKey is GXUPUVOLUIOKBR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H10NOS.C11H8N.Ir/c1-3-9-15-12(6-1)18-13(7-5-10-16(18)21-15)19-20-14-8-2-4-11-17(14)22-19;1-2-6-10(7-3-1)11-8-4-5-9-12-11;/h1-6,8-11H;1-6,8-9H;/q2*-1;.
What are the key properties of 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine?
2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine has a molecular weight of 646.77 g/mol, XLogP of 8.21, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2H-dibenzofuran-2-id-1-yl)-1,3-benzothiazole;iridium;2-phenylpyridine is sourced from PubChem (CID 176584077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).