2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine

C46H30FIrN3O2-2 — CID 171438645

IUPAC2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine
SMILESCc1ccnc(-c2[c-]c(-c3cc(-c4ccccc4)ccn3)cc3c2oc2ccccc23)c1.Oc1ccccc1-c1cccc(-c2[c-]cc(F)cc2)n1.[Ir]
InChIInChI=1S/C29H19N2O.C17H11FNO.Ir/c1-19-11-13-31-27(15-19)25-17-22(16-24-23-9-5-6-10-28(23)32-29(24)25)26-18-21(12-14-30-26)20-7-3-2-4-8-20;18-13-10-8-12(9-11-13)15-5-3-6-16(19-15)14-4-1-2-7-17(14)20;/h2-16,18H,1H3;1-8,10-11,20H;/q2*-1;
InChIKeyFCMZXUJRIVBOOD-UHFFFAOYSA-N
MW867.98 g/mol
LogP11.54
Rot. Bonds5

About 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine

2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine (PubChem CID 171438645) has the molecular formula C46H30FIrN3O2-2 and a molecular weight of 867.98 g/mol. Its IUPAC name is 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine.

Molecular Properties

Compound Name2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine
PubChem CID171438645
Molecular FormulaC46H30FIrN3O2-2
Molecular Weight867.98 g/mol
Exact Mass868.20
IUPAC Name2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine
SMILESCc1ccnc(-c2[c-]c(-c3cc(-c4ccccc4)ccn3)cc3c2oc2ccccc23)c1.Oc1ccccc1-c1cccc(-c2[c-]cc(F)cc2)n1.[Ir]
InChIInChI=1S/C29H19N2O.C17H11FNO.Ir/c1-19-11-13-31-27(15-19)25-17-22(16-24-23-9-5-6-10-28(23)32-29(24)25)26-18-21(12-14-30-26)20-7-3-2-4-8-20;18-13-10-8-12(9-11-13)15-5-3-6-16(19-15)14-4-1-2-7-17(14)20;/h2-16,18H,1H3;1-8,10-11,20H;/q2*-1;
InChIKeyFCMZXUJRIVBOOD-UHFFFAOYSA-N
XLogP11.54
TPSA72.04 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500867.98
LogP ≤ 511.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

iridium;2-(6-phenyl-2-pyridinyl)phenol;2-(2-pyridin-2-yl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 171438813
4-(3-benzylphenyl)-2-[4-[2-[4-(4-fluorophenyl)-2-pyridinyl]-3H-dibenzofuran-3-id-4-yl]-1-methylbenzimidazol-2-yl]phenol;platinum
CID 164742165
2-[1-[2-phenyl-4-(trideuteriomethyl)phenyl]-4-[4-[4-[4-(trideuteriomethyl)phenyl]-2-pyridinyl]-3H-dibenzofuran-3-id-2-yl]benzimidazol-2-yl]phenol;platinum
CID 162784224
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium
CID 171576776
2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;iridium;2-methyl-6-phenylpyridine
CID 155625049
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686685
2-(3H-dibenzofuran-3-id-4-yl)-4-phenylpyridine;iridium;5-methyl-2-(4-propan-2-ylbenzene-6-id-1-yl)pyridine
CID 156686759
2-(3H-dibenzofuran-3-id-4-yl)-4-(2,4,6-trimethylphenyl)pyridine;[6-(4-fluorobenzene-6-id-1-yl)-3-pyridinyl]-trimethylgermane;iridium
CID 164712144
2-(3H-dibenzofuran-3-id-4-yl)-1-[4-(4-phenylphenyl)-2,6-di(propan-2-yl)phenyl]benzimidazole;2-[2-(4-fluorobenzene-6-id-1-yl)-4-pyridinyl]-1,3-benzothiazole;iridium
CID 172541879
2-[4-phenyl-6-[2-(3-phenylimidazo[2,1-a]isoquinolin-2-yl)-3H-dibenzofuran-3-id-4-yl]-2-pyridinyl]phenol;platinum
CID 169318153
2-dibenzofuran-4-yl-4-(4-methylphenyl)pyridine
CID 140775845
2-[1-[2-phenyl-4-(trideuteriomethyl)phenyl]-4-(4-pyridin-2-yl-3H-dibenzofuran-3-id-2-yl)benzimidazol-2-yl]phenol;platinum
CID 162782836

Frequently Asked Questions

What is the IUPAC name of 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine?
The IUPAC name of 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine (CID 171438645) is 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine.
What is the SMILES notation for 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine?
The canonical SMILES for 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine is Cc1ccnc(-c2[c-]c(-c3cc(-c4ccccc4)ccn3)cc3c2oc2ccccc23)c1.Oc1ccccc1-c1cccc(-c2[c-]cc(F)cc2)n1.[Ir].
What is the InChIKey of 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine?
The InChIKey is FCMZXUJRIVBOOD-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H19N2O.C17H11FNO.Ir/c1-19-11-13-31-27(15-19)25-17-22(16-24-23-9-5-6-10-28(23)32-29(24)25)26-18-21(12-14-30-26)20-7-3-2-4-8-20;18-13-10-8-12(9-11-13)15-5-3-6-16(19-15)14-4-1-2-7-17(14)20;/h2-16,18H,1H3;1-8,10-11,20H;/q2*-1;.
What are the key properties of 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine?
2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine has a molecular weight of 867.98 g/mol, XLogP of 11.54, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(4-fluorobenzene-6-id-1-yl)-2-pyridinyl]phenol;iridium;2-[4-(4-methyl-2-pyridinyl)-3H-dibenzofuran-3-id-2-yl]-4-phenylpyridine is sourced from PubChem (CID 171438645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).