tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)

C60H48IrN3O3 — CID 171576722

IUPACtris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
SMILESCCc1c[c-]c(-c2cc(C)ccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2cc(C)ccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2cc(C)ccn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C20H16NO.Ir/c3*1-3-14-8-9-15(17-12-13(2)10-11-21-17)20-19(14)16-6-4-5-7-18(16)22-20;/h3*4-8,10-12H,3H2,1-2H3;/q3*-1;+3
InChIKeyIBJZJXKWNSVGME-UHFFFAOYSA-N
MW1051.28 g/mol
LogP15.95
Rot. Bonds6

About tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)

tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) (PubChem CID 171576722) has the molecular formula C60H48IrN3O3 and a molecular weight of 1051.28 g/mol. Its IUPAC name is tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+).

Molecular Properties

Compound Nametris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
PubChem CID171576722
Molecular FormulaC60H48IrN3O3
Molecular Weight1051.28 g/mol
Exact Mass1051.33
IUPAC Nametris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
SMILESCCc1c[c-]c(-c2cc(C)ccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2cc(C)ccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2cc(C)ccn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C20H16NO.Ir/c3*1-3-14-8-9-15(17-12-13(2)10-11-21-17)20-19(14)16-6-4-5-7-18(16)22-20;/h3*4-8,10-12H,3H2,1-2H3;/q3*-1;+3
InChIKeyIBJZJXKWNSVGME-UHFFFAOYSA-N
XLogP15.95
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms67
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001051.28
LogP ≤ 515.95
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

2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide
CID 155538060
4-[[9-(Pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine
CID 15678632
4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-[4-[(E)-2-(2-methoxyphenyl)ethenyl]-2-pyridinyl]pyridine
CID 23757815
4-(4-Octoxyphenyl)-2,6-dipyridin-2-ylpyridine
CID 89459821
N,N-bis(4-hexoxyphenyl)-4-[2-[2-(4-methyl-2-pyridinyl)-4-pyridinyl]ethenyl]aniline
CID 90956144
4,4'-Bis(2-(4-t-butyloxyphenyl)ethenyl)-2,2'-bipyridine
CID 129865799
2-[[9-(Pyridin-2-ylmethyl)xanthen-9-yl]methyl]pyridine
CID 15678630
tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59065447
5-(Trifluoromethyl)-2-[2-[2-[5-(trifluoromethyl)pyridin-2-yl]phenoxy]phenyl]pyridine
CID 88752673
N-[(3R)-5-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine
CID 139524333
N-[(3R)-6-fluoro-2-propyl-2-(3-pyridin-3-ylbut-3-enyl)-3H-1-benzofuran-3-yl]-1,1-diphenylmethanimine
CID 139524352
5-(6-fluoro-3-pyridinyl)-2-[5-methyl-6-(2-propoxyphenyl)-3-pyridinyl]-3-[(E)-2-phenylethenyl]pyridine
CID 156852673

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)?
The IUPAC name of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) (CID 171576722) is tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+).
What is the SMILES notation for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)?
The canonical SMILES for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) is CCc1c[c-]c(-c2cc(C)ccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2cc(C)ccn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2cc(C)ccn2)c2oc3ccccc3c12.[Ir+3].
What is the InChIKey of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)?
The InChIKey is IBJZJXKWNSVGME-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H16NO.Ir/c3*1-3-14-8-9-15(17-12-13(2)10-11-21-17)20-19(14)16-6-4-5-7-18(16)22-20;/h3*4-8,10-12H,3H2,1-2H3;/q3*-1;+3.
What are the key properties of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)?
tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) has a molecular weight of 1051.28 g/mol, XLogP of 15.95, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+) is sourced from PubChem (CID 171576722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).