tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)

C54H36IrN3O3 — CID 171576778

IUPACtris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
SMILESCc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir+3]
InChIInChI=1S/3C18H12NO.Ir/c3*1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;/h3*2-6,8-11H,1H3;/q3*-1;+3
InChIKeyWMMUYHNROKYRCO-UHFFFAOYSA-N
MW967.12 g/mol
LogP14.27
Rot. Bonds3

About tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)

tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) (PubChem CID 171576778) has the molecular formula C54H36IrN3O3 and a molecular weight of 967.12 g/mol. Its IUPAC name is tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+).

Molecular Properties

Compound Nametris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
PubChem CID171576778
Molecular FormulaC54H36IrN3O3
Molecular Weight967.12 g/mol
Exact Mass967.24
IUPAC Nametris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
SMILESCc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir+3]
InChIInChI=1S/3C18H12NO.Ir/c3*1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;/h3*2-6,8-11H,1H3;/q3*-1;+3
InChIKeyWMMUYHNROKYRCO-UHFFFAOYSA-N
XLogP14.27
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms61
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500967.12
LogP ≤ 514.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-phenyl-5-propan-2-ylpyridine
CID 164798098
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium
CID 171576776
tris(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);4-methyl-2-(6-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;bis(5-methyl-2-phenylpyridine);bis(2-phenylpyridine)
CID 158275223
iridium;4-methyl-2-(7-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686775
2-(3H-dibenzofuran-3-id-4-yl)-4-(1-phenylethyl)pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 162710192
bis(4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine);iridium(3+);2-phenylpyridine
CID 167425260
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
2-(3H-dibenzofuran-3-id-4-yl)-4-ethyl-3,4-dihydropyridine;iridium;4-methyl-2-(3-methylbenzene-6-id-1-yl)pyridine
CID 177106350
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
2-(3H-dibenzofuran-3-id-4-yl)-4-[dideuterio(phenyl)methyl]pyridine;2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium
CID 177279388
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;5-methyl-2-phenylpyridine
CID 140775803

Frequently Asked Questions

What is the IUPAC name of tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)?
The IUPAC name of tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) (CID 171576778) is tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+).
What is the SMILES notation for tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)?
The canonical SMILES for tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) is Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.Cc1ccnc(-c2[c-]ccc3c2oc2ccccc23)c1.[Ir+3].
What is the InChIKey of tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)?
The InChIKey is WMMUYHNROKYRCO-UHFFFAOYSA-N. The full InChI is InChI=1S/3C18H12NO.Ir/c3*1-12-9-10-19-16(11-12)15-7-4-6-14-13-5-2-3-8-17(13)20-18(14)15;/h3*2-6,8-11H,1H3;/q3*-1;+3.
What are the key properties of tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)?
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) has a molecular weight of 967.12 g/mol, XLogP of 14.27, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) is sourced from PubChem (CID 171576778), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).