2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)

C72H46Ir2N2O2-2 — CID 153422790

IUPAC2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)
SMILESCc1cc(C)cc(-c2c(-c3c[c-]c(-c4ccccn4)cc3-c3cccc(-c4cccc5c4oc4ccccc45)c3)cccc2-c2c[c-]c(-c3ccccn3)cc2-c2cccc(-c3cccc4c3oc3ccccc34)c2)c1.[Ir].[Ir]
InChIInChI=1S/C72H46N2O2.2Ir/c1-45-38-46(2)40-53(39-45)70-60(56-34-32-51(66-28-7-9-36-73-66)43-64(56)49-18-11-16-47(41-49)54-22-13-26-62-58-20-3-5-30-68(58)75-71(54)62)24-15-25-61(70)57-35-33-52(67-29-8-10-37-74-67)44-65(57)50-19-12-17-48(42-50)55-23-14-27-63-59-21-4-6-31-69(59)76-72(55)63;;/h3-31,34-44H,1-2H3;;/q-2;;
InChIKeyFHMXEABDZKHFFL-UHFFFAOYSA-N
MW1355.61 g/mol
LogP19.49
Rot. Bonds9

About 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)

2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium) (PubChem CID 153422790) has the molecular formula C72H46Ir2N2O2-2 and a molecular weight of 1355.61 g/mol. Its IUPAC name is 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium).

Molecular Properties

Compound Name2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)
PubChem CID153422790
Molecular FormulaC72H46Ir2N2O2-2
Molecular Weight1355.61 g/mol
Exact Mass1356.28
IUPAC Name2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)
SMILESCc1cc(C)cc(-c2c(-c3c[c-]c(-c4ccccn4)cc3-c3cccc(-c4cccc5c4oc4ccccc45)c3)cccc2-c2c[c-]c(-c3ccccn3)cc2-c2cccc(-c3cccc4c3oc3ccccc34)c2)c1.[Ir].[Ir]
InChIInChI=1S/C72H46N2O2.2Ir/c1-45-38-46(2)40-53(39-45)70-60(56-34-32-51(66-28-7-9-36-73-66)43-64(56)49-18-11-16-47(41-49)54-22-13-26-62-58-20-3-5-30-68(58)75-71(54)62)24-15-25-61(70)57-35-33-52(67-29-8-10-37-74-67)44-65(57)50-19-12-17-48(42-50)55-23-14-27-63-59-21-4-6-31-69(59)76-72(55)63;;/h3-31,34-44H,1-2H3;;/q-2;;
InChIKeyFHMXEABDZKHFFL-UHFFFAOYSA-N
XLogP19.49
TPSA52.06 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001355.61
LogP ≤ 519.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium) with MolForge

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Related Compounds

2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4,5-dimethylpyridine;2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-[4-(3-methylphenyl)phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;2-[4-[2-[3-[2-[2-(4-dibenzofuran-3-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]phenyl]-5-[2-[4-(4,5-dimethyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]-4,5-dimethylpyridine;tris(iridium(3+))
CID 158008151
2-[4-[2-[3,5-bis[2-[4-(4-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]-4-tert-butylpyridine;iridium(3+)
CID 140838377
4-[3-[3-(4-methylphenyl)phenyl]phenyl]dibenzofuran
CID 67964725
2-[3-(5a,9a-dihydrodibenzofuran-4-yl)-4-[2-[3-[2-(2-dibenzofuran-4-yl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine;iridium(3+)
CID 168767771
4-[3,5-di(dibenzofuran-4-yl)phenyl]-2-phenyl-6-[4-(4-pyridin-2-ylphenyl)phenyl]pyrimidine
CID 130261958
4-tert-butyl-2-[4-[2-[3-[2-[4-(5-tert-butyl-2-pyridinyl)-2-dibenzofuran-4-ylbenzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-dibenzofuran-4-ylbenzene-6-id-1-yl]pyridine;2-[3-dibenzofuran-4-yl-4-[2-[3-[2-[2-dibenzofuran-4-yl-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine;tris(iridium(3+));2-[3-(3-phenylphenyl)-4-[2-[3-[2-[2-(3-phenylphenyl)-4-[4-(1,1,1-trifluoro-2-methylpropan-2-yl)-2-pyridinyl]benzene-5-id-1-yl]phenyl]-5-[2-(2-phenyl-4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]benzene-6-id-1-yl]-5-(1,1,1-trifluoro-2-methylpropan-2-yl)pyridine
CID 158844926
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(3-phenylphenyl)benzene-6-id-1-yl]-5-methylpyridine;iridium(3+)
CID 153458228
2-dibenzofuran-4-ylpyridine
CID 59500175
2-[4-[2-[3,5-bis[2-(4-pyridin-2-ylbenzene-5-id-1-yl)phenyl]phenyl]phenyl]-3-(4-phenylphenyl)benzene-6-id-1-yl]-[1]benzofuro[2,3-b]pyrazine;iridium(3+)
CID 153458218
4-[3-(4-methylphenyl)-5-phenylphenyl]dibenzofuran
CID 70812680
2-dibenzofuran-4-yl-4-(4-methylphenyl)pyridine
CID 140775845
iridium(3+);4-(4-methyldibenzofuran-3-yl)-2-[4-[2-[3-[2-[4-(4-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]-5-[2-[4-(5-methyl-2-pyridinyl)benzene-5-id-1-yl]phenyl]phenyl]phenyl]benzene-6-id-1-yl]pyridine
CID 153458046

Frequently Asked Questions

What is the IUPAC name of 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)?
The IUPAC name of 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium) (CID 153422790) is 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium).
What is the SMILES notation for 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)?
The canonical SMILES for 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium) is Cc1cc(C)cc(-c2c(-c3c[c-]c(-c4ccccn4)cc3-c3cccc(-c4cccc5c4oc4ccccc45)c3)cccc2-c2c[c-]c(-c3ccccn3)cc2-c2cccc(-c3cccc4c3oc3ccccc34)c2)c1.[Ir].[Ir].
What is the InChIKey of 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)?
The InChIKey is FHMXEABDZKHFFL-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H46N2O2.2Ir/c1-45-38-46(2)40-53(39-45)70-60(56-34-32-51(66-28-7-9-36-73-66)43-64(56)49-18-11-16-47(41-49)54-22-13-26-62-58-20-3-5-30-68(58)75-71(54)62)24-15-25-61(70)57-35-33-52(67-29-8-10-37-74-67)44-65(57)50-19-12-17-48(42-50)55-23-14-27-63-59-21-4-6-31-69(59)76-72(55)63;;/h3-31,34-44H,1-2H3;;/q-2;;.
What are the key properties of 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium)?
2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium) has a molecular weight of 1355.61 g/mol, XLogP of 19.49, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(3-dibenzofuran-4-ylphenyl)-4-[3-[2-(3-dibenzofuran-4-ylphenyl)-4-pyridin-2-ylbenzene-5-id-1-yl]-2-(3,5-dimethylphenyl)phenyl]benzene-6-id-1-yl]pyridine;bis(iridium) is sourced from PubChem (CID 153422790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).