tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+)

C81H90IrN3O3 — CID 171576857

IUPACtris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+)
SMILESCCCCCCCCc1ccc(-c2[c-]cc(C)c3c2oc2ccc(C)cc23)nc1.CCCCCCCCc1ccc(-c2[c-]cc(C)c3c2oc2ccc(C)cc23)nc1.CCCCCCCCc1ccc(-c2[c-]cc(C)c3c2oc2ccc(C)cc23)nc1.[Ir+3]
InChIInChI=1S/3C27H30NO.Ir/c3*1-4-5-6-7-8-9-10-21-13-15-24(28-18-21)22-14-12-20(3)26-23-17-19(2)11-16-25(23)29-27(22)26;/h3*11-13,15-18H,4-10H2,1-3H3;/q3*-1;+3
InChIKeyLDWSTEMXOGMEFU-UHFFFAOYSA-N
MW1345.85 g/mol
LogP23.90
Rot. Bonds24

About tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+)

tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+) (PubChem CID 171576857) has the molecular formula C81H90IrN3O3 and a molecular weight of 1345.85 g/mol. Its IUPAC name is tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+).

Molecular Properties

Compound Nametris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+)
PubChem CID171576857
Molecular FormulaC81H90IrN3O3
Molecular Weight1345.85 g/mol
Exact Mass1345.66
IUPAC Nametris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+)
SMILESCCCCCCCCc1ccc(-c2[c-]cc(C)c3c2oc2ccc(C)cc23)nc1.CCCCCCCCc1ccc(-c2[c-]cc(C)c3c2oc2ccc(C)cc23)nc1.CCCCCCCCc1ccc(-c2[c-]cc(C)c3c2oc2ccc(C)cc23)nc1.[Ir+3]
InChIInChI=1S/3C27H30NO.Ir/c3*1-4-5-6-7-8-9-10-21-13-15-24(28-18-21)22-14-12-20(3)26-23-17-19(2)11-16-25(23)29-27(22)26;/h3*11-13,15-18H,4-10H2,1-3H3;/q3*-1;+3
InChIKeyLDWSTEMXOGMEFU-UHFFFAOYSA-N
XLogP23.90
TPSA78.09 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds24
Heavy Atoms88
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001345.85
LogP ≤ 523.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-(1,8-dimethyldibenzofuran-4-yl)-5-octylpyridine
CID 171576858
5-nonadecyl-2-(5-nonadecyl-2-pyridinyl)pyridine
CID 14048482
2-(2-fluoro-4-methylphenyl)-5-pentylpyridine
CID 19101131
7-methyl-19-octyl-3-oxa-15-thiahexacyclo[11.11.0.02,10.04,9.014,22.016,21]tetracosa-1(13),2(10),4(9),5,7,11,14(22),16(21),17,19,23-undecaene
CID 135243440
7-octyl-3,24-dioxahexacyclo[15.7.0.02,10.04,9.011,16.018,23]tetracosa-1(17),2(10),4(9),5,7,11,13,15,18,20,22-undecaene
CID 118285728
2-(2-methoxy-4-methylphenyl)-5-pentylpyridine
CID 57131697
2-[2,4-difluoro-5-(5-methyl-2-pyridinyl)phenyl]-5-dodecylpyridine
CID 162214367
5-heptyl-2-(4-octylphenyl)pyridine
CID 19841858
iridium(3+);tris(6-(1-methyl-3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine-3-carbonitrile)
CID 171576895
2-(4-hexylphenyl)-5-[2-(4-pentylphenyl)ethyl]pyridine
CID 19841822
5-hexyl-2-[4-[2-(4-hexylphenyl)ethyl]phenyl]pyridine
CID 19841812
2-[3-(4-hexylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium
CID 140591636

Frequently Asked Questions

What is the IUPAC name of tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+)?
The IUPAC name of tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+) (CID 171576857) is tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+).
What is the SMILES notation for tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+)?
The canonical SMILES for tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+) is CCCCCCCCc1ccc(-c2[c-]cc(C)c3c2oc2ccc(C)cc23)nc1.CCCCCCCCc1ccc(-c2[c-]cc(C)c3c2oc2ccc(C)cc23)nc1.CCCCCCCCc1ccc(-c2[c-]cc(C)c3c2oc2ccc(C)cc23)nc1.[Ir+3].
What is the InChIKey of tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+)?
The InChIKey is LDWSTEMXOGMEFU-UHFFFAOYSA-N. The full InChI is InChI=1S/3C27H30NO.Ir/c3*1-4-5-6-7-8-9-10-21-13-15-24(28-18-21)22-14-12-20(3)26-23-17-19(2)11-16-25(23)29-27(22)26;/h3*11-13,15-18H,4-10H2,1-3H3;/q3*-1;+3.
What are the key properties of tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+)?
tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+) has a molecular weight of 1345.85 g/mol, XLogP of 23.90, 24 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for tris(2-(1,8-dimethyl-3H-dibenzofuran-3-id-4-yl)-5-octylpyridine);iridium(3+) is sourced from PubChem (CID 171576857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).