2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)

C54H38IrN3O — CID 160886554

IUPAC2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)
SMILESCc1cc(-c2[c-]cccc2)ncc1C=Cc1cc(/C=C\c2cnc(-c3[c-]cccc3)cc2C)cc(/C=C\c2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2C)c1.[Ir+3]
InChIInChI=1S/C54H38N3O.Ir/c1-36-27-50(42-13-6-4-7-14-42)55-33-44(36)24-21-39-30-40(22-25-45-34-56-51(28-37(45)2)43-15-8-5-9-16-43)32-41(31-39)23-26-46-35-57-52(29-38(46)3)49-19-12-18-48-47-17-10-11-20-53(47)58-54(48)49;/h4-13,15,17-18,20-35H,1-3H3;/q-3;+3/b24-21-,25-22?,26-23-;
InChIKeyTZQJHTACSVDUMU-GQEIIAGXSA-N
MW937.13 g/mol
LogP13.61
Rot. Bonds9

About 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)

2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+) (PubChem CID 160886554) has the molecular formula C54H38IrN3O and a molecular weight of 937.13 g/mol. Its IUPAC name is 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+).

Molecular Properties

Compound Name2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)
PubChem CID160886554
Molecular FormulaC54H38IrN3O
Molecular Weight937.13 g/mol
Exact Mass937.26
IUPAC Name2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)
SMILESCc1cc(-c2[c-]cccc2)ncc1C=Cc1cc(/C=C\c2cnc(-c3[c-]cccc3)cc2C)cc(/C=C\c2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2C)c1.[Ir+3]
InChIInChI=1S/C54H38N3O.Ir/c1-36-27-50(42-13-6-4-7-14-42)55-33-44(36)24-21-39-30-40(22-25-45-34-56-51(28-37(45)2)43-15-8-5-9-16-43)32-41(31-39)23-26-46-35-57-52(29-38(46)3)49-19-12-18-48-47-17-10-11-20-53(47)58-54(48)49;/h4-13,15,17-18,20-35H,1-3H3;/q-3;+3/b24-21-,25-22?,26-23-;
InChIKeyTZQJHTACSVDUMU-GQEIIAGXSA-N
XLogP13.61
TPSA51.81 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms59
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500937.13
LogP ≤ 513.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+) with MolForge

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Related Compounds

4-tert-butyl-2-(3H-dibenzofuran-3-id-4-yl)pyridine;4,5-dimethyl-2-phenylpyridine;iridium
CID 176851564
2-(3H-dibenzofuran-3-id-4-yl)pyridine;iridium;4-methyl-5-phenyl-2-phenylpyridine
CID 59500289
2-(3H-dibenzofuran-3-id-4-yl)-5-methylpyridine;iridium;4-methyl-2-phenyl-5-propan-2-ylpyridine
CID 164797600
2-(3H-dibenzofuran-3-id-4-yl)-4-propan-2-ylpyridine;2-dibenzofuran-4-yl-4-propan-2-ylpyridine;tetrakis(4,5-dimethyl-2-phenylpyridine);iridium;iridium(3+);methanol
CID 159538148
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
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)pyridine;iridium(3+);bis(2-methyl-6-phenylpyridine)
CID 59500229
tris(2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine);iridium(3+)
CID 171576778
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);bis(2-(3H-dibenzofuran-3-id-4-yl)pyridine);tetrakis(iridium);tetrakis(2-phenyl-1-propan-2-ylimidazole)
CID 159903502
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
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049

Frequently Asked Questions

What is the IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)?
The IUPAC name of 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+) (CID 160886554) is 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+).
What is the SMILES notation for 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)?
The canonical SMILES for 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+) is Cc1cc(-c2[c-]cccc2)ncc1C=Cc1cc(/C=C\c2cnc(-c3[c-]cccc3)cc2C)cc(/C=C\c2cnc(-c3[c-]ccc4c3oc3ccccc34)cc2C)c1.[Ir+3].
What is the InChIKey of 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)?
The InChIKey is TZQJHTACSVDUMU-GQEIIAGXSA-N. The full InChI is InChI=1S/C54H38N3O.Ir/c1-36-27-50(42-13-6-4-7-14-42)55-33-44(36)24-21-39-30-40(22-25-45-34-56-51(28-37(45)2)43-15-8-5-9-16-43)32-41(31-39)23-26-46-35-57-52(29-38(46)3)49-19-12-18-48-47-17-10-11-20-53(47)58-54(48)49;/h4-13,15,17-18,20-35H,1-3H3;/q-3;+3/b24-21-,25-22?,26-23-;.
What are the key properties of 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+)?
2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+) has a molecular weight of 937.13 g/mol, XLogP of 13.61, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3H-dibenzofuran-3-id-4-yl)-4-methyl-5-[(Z)-2-[3-[(Z)-2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]-5-[2-(4-methyl-6-phenyl-3-pyridinyl)ethenyl]phenyl]ethenyl]pyridine;iridium(3+) is sourced from PubChem (CID 160886554), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).