5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C30H21FIrNO3Se- — CID 155628530

IUPAC5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1ccc(-c2cc3nc(-c4[c-]ccc5c4oc4ccccc45)ccc3[se]2)cc1.[Ir]
InChIInChI=1S/C25H13FNOSe.C5H8O2.Ir/c26-16-10-8-15(9-11-16)24-14-21-23(29-24)13-12-20(27-21)19-6-3-5-18-17-4-1-2-7-22(17)28-25(18)19;1-4(6)3-5(2)7;/h1-5,7-14H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNFCQJNYABATDJL-LWFKIUJUSA-N
MW733.68 g/mol
LogP7.50
Rot. Bonds3

About 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155628530) has the molecular formula C30H21FIrNO3Se- and a molecular weight of 733.68 g/mol. Its IUPAC name is 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID155628530
Molecular FormulaC30H21FIrNO3Se-
Molecular Weight733.68 g/mol
Exact Mass735.03
IUPAC Name5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Fc1ccc(-c2cc3nc(-c4[c-]ccc5c4oc4ccccc45)ccc3[se]2)cc1.[Ir]
InChIInChI=1S/C25H13FNOSe.C5H8O2.Ir/c26-16-10-8-15(9-11-16)24-14-21-23(29-24)13-12-20(27-21)19-6-3-5-18-17-4-1-2-7-22(17)28-25(18)19;1-4(6)3-5(2)7;/h1-5,7-14H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNFCQJNYABATDJL-LWFKIUJUSA-N
XLogP7.50
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500733.68
LogP ≤ 57.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

5-(3H-dibenzofuran-3-id-4-yl)-2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629230
6-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-(4-fluorophenyl)selenopheno[3,2-c]pyridine;6-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)selenopheno[3,2-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
CID 160853543
6-(3H-dibenzofuran-3-id-4-yl)-2-(2,4,6-trimethylphenyl)furo[2,3-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155628678
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylselenopheno[3,2-b]pyridine
CID 166039650
5-(3H-dibenzofuran-3-id-4-yl)-2,3-diphenylfuro[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)furo[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-3-methyl-2-phenylfuro[2,3-c]pyridine;tris(4-hydroxypent-3-en-2-one);tris(iridium)
CID 161321655
5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)furo[2,3-c]pyridine;8-[2-(2,6-dimethylphenyl)furo[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;tris(4-hydroxypent-3-en-2-one);tris(iridium);2-methyl-8-(2-phenylfuro[2,3-c]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 159604453
6-tert-butyl-2-[6-(6-tert-butylquinolin-2-yl)-3,7-dihydrodibenzofuran-3,7-diid-4-yl]quinoline;bis((Z)-4-hydroxypent-3-en-2-one);platinum
CID 171419641
2-(4-tert-butyl-2,6-dimethylphenyl)-5-(3H-dibenzofuran-3-id-4-yl)furo[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626295
5-(3H-dibenzofuran-3-id-4-yl)-2-[3,5-di(propan-2-yl)phenyl]thieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626067
5-(3H-dibenzofuran-3-id-4-yl)-2-(2,6-dimethylphenyl)thieno[2,3-c]pyridine;5-(3H-dibenzofuran-3-id-4-yl)-2-phenylthieno[2,3-c]pyridine;bis(4-hydroxypent-3-en-2-one);bis(iridium)
CID 161388618
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
(Z)-4-hydroxypent-3-en-2-one;iridium;2-methyl-8-[2-(4-methylphenyl)thieno[3,2-b]pyridin-5-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155629187

Frequently Asked Questions

What is the IUPAC name of 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155628530) is 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Fc1ccc(-c2cc3nc(-c4[c-]ccc5c4oc4ccccc45)ccc3[se]2)cc1.[Ir].
What is the InChIKey of 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is NFCQJNYABATDJL-LWFKIUJUSA-N. The full InChI is InChI=1S/C25H13FNOSe.C5H8O2.Ir/c26-16-10-8-15(9-11-16)24-14-21-23(29-24)13-12-20(27-21)19-6-3-5-18-17-4-1-2-7-22(17)28-25(18)19;1-4(6)3-5(2)7;/h1-5,7-14H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 733.68 g/mol, XLogP of 7.50, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3H-dibenzofuran-3-id-4-yl)-2-(4-fluorophenyl)selenopheno[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155628530), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).