tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)

C60H48IrN3O3 — CID 171576766

IUPACtris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)
SMILESCCc1c[c-]c(-c2ccc(C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C)cn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C20H16NO.Ir/c3*1-3-14-9-10-15(17-11-8-13(2)12-21-17)20-19(14)16-6-4-5-7-18(16)22-20;/h3*4-9,11-12H,3H2,1-2H3;/q3*-1;+3
InChIKeyWRCCNISXXDGQBX-UHFFFAOYSA-N
MW1051.28 g/mol
LogP15.95
Rot. Bonds6

About tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)

tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+) (PubChem CID 171576766) 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)-5-methylpyridine);iridium(3+).

Molecular Properties

Compound Nametris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)
PubChem CID171576766
Molecular FormulaC60H48IrN3O3
Molecular Weight1051.28 g/mol
Exact Mass1051.33
IUPAC Nametris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)
SMILESCCc1c[c-]c(-c2ccc(C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C)cn2)c2oc3ccccc3c12.[Ir+3]
InChIInChI=1S/3C20H16NO.Ir/c3*1-3-14-9-10-15(17-11-8-13(2)12-21-17)20-19(14)16-6-4-5-7-18(16)22-20;/h3*4-9,11-12H,3H2,1-2H3;/q3*-1;+3
InChIKeyWRCCNISXXDGQBX-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

4-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 4105676
3-(2,2-Dipyridin-3-ylethyl)-2-(3-methoxyphenyl)pyridine
CID 66829310
4'-(4-Methoxyphenyl)-2,2':6',2''-terpyridine
CID 630929
1'-[4-[1-(4-fluorophenyl)indol-3-yl]butyl]spiro[3H-1-benzofuran-2,4'-piperidine]
CID 10434121
2-[2-[2-[2-[4-[6-[4-[2-[2-(2-Pyridin-2-ylethynyl)phenyl]ethynyl]phenoxy]hexoxy]phenyl]ethynyl]phenyl]ethynyl]pyridine
CID 25198629
3,8-Bis[[2-(3-methoxyphenyl)-4-pyridinyl]methyl]-3,8-diazabicyclo[3.2.1]octane
CID 44426627
2-phenyl-4-pyridin-2-yl-5H-chromeno[4,3-b]pyridine
CID 53375671
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
N-methyl-N-(2-pyridin-2-ylethyl)-9H-xanthen-9-amine
CID 21493495
N-ethyl-N-(2-pyridin-2-ylethyl)-9H-xanthen-9-amine
CID 21493496
2-phenyl-4-pyridin-3-yl-5H-chromeno[4,3-b]pyridine
CID 53375672
4-[[9-(Pyridin-4-ylmethyl)xanthen-9-yl]methyl]pyridine
CID 15678632

Frequently Asked Questions

What is the IUPAC name of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)?
The IUPAC name of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+) (CID 171576766) is tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+).
What is the SMILES notation for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)?
The canonical SMILES for tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+) is CCc1c[c-]c(-c2ccc(C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C)cn2)c2oc3ccccc3c12.CCc1c[c-]c(-c2ccc(C)cn2)c2oc3ccccc3c12.[Ir+3].
What is the InChIKey of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)?
The InChIKey is WRCCNISXXDGQBX-UHFFFAOYSA-N. The full InChI is InChI=1S/3C20H16NO.Ir/c3*1-3-14-9-10-15(17-11-8-13(2)12-21-17)20-19(14)16-6-4-5-7-18(16)22-20;/h3*4-9,11-12H,3H2,1-2H3;/q3*-1;+3.
What are the key properties of tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-methylpyridine);iridium(3+)?
tris(2-(1-ethyl-3H-dibenzofuran-3-id-4-yl)-5-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)-5-methylpyridine);iridium(3+) is sourced from PubChem (CID 171576766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).