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

C38H30IrNO4- — CID 155629230

IUPAC5-(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
SMILESCC(=O)/C=C(/C)O.Cc1cccc(C)c1-c1ccc(-c2cc3nc(-c4[c-]ccc5c4oc4ccccc45)ccc3o2)cc1.[Ir]
InChIInChI=1S/C33H22NO2.C5H8O2.Ir/c1-20-7-5-8-21(2)32(20)23-15-13-22(14-16-23)31-19-28-30(35-31)18-17-27(34-28)26-11-6-10-25-24-9-3-4-12-29(24)36-33(25)26;1-4(6)3-5(2)7;/h3-10,12-19H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUZZXKCKFZZOCHI-LWFKIUJUSA-N
MW756.88 g/mol
LogP10.18
Rot. Bonds4

About 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

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 (PubChem CID 155629230) has the molecular formula C38H30IrNO4- and a molecular weight of 756.88 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name5-(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
PubChem CID155629230
Molecular FormulaC38H30IrNO4-
Molecular Weight756.88 g/mol
Exact Mass757.18
IUPAC Name5-(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
SMILESCC(=O)/C=C(/C)O.Cc1cccc(C)c1-c1ccc(-c2cc3nc(-c4[c-]ccc5c4oc4ccccc45)ccc3o2)cc1.[Ir]
InChIInChI=1S/C33H22NO2.C5H8O2.Ir/c1-20-7-5-8-21(2)32(20)23-15-13-22(14-16-23)31-19-28-30(35-31)18-17-27(34-28)26-11-6-10-25-24-9-3-4-12-29(24)36-33(25)26;1-4(6)3-5(2)7;/h3-10,12-19H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyUZZXKCKFZZOCHI-LWFKIUJUSA-N
XLogP10.18
TPSA76.47 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500756.88
LogP ≤ 510.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-[2-[4-(2,6-dimethylphenyl)phenyl]furo[2,3-b]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629215
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
8-[2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-c]pyridin-6-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626077
5-dibenzofuran-4-yl-2-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-b]pyridine
CID 155629231
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
(Z)-4-hydroxypent-3-en-2-one;iridium;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridin-5-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 155628585
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
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
2-(2,6-dimethylphenyl)-5-phenylfuro[3,2-b]pyridine;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(4-methylphenyl)-5-phenylfuro[3,2-b]pyridine;2-phenyl-5-phenylfuro[3,2-b]pyridine;5-phenyl-2-(2,4,6-trimethylphenyl)furo[3,2-b]pyridine
CID 159663454
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-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
8-[2-(2,6-dimethylphenyl)thieno[3,2-b]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629179

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)/C=C(/C)O.Cc1cccc(C)c1-c1ccc(-c2cc3nc(-c4[c-]ccc5c4oc4ccccc45)ccc3o2)cc1.[Ir].
What is the InChIKey of 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?
The InChIKey is UZZXKCKFZZOCHI-LWFKIUJUSA-N. The full InChI is InChI=1S/C33H22NO2.C5H8O2.Ir/c1-20-7-5-8-21(2)32(20)23-15-13-22(14-16-23)31-19-28-30(35-31)18-17-27(34-28)26-11-6-10-25-24-9-3-4-12-29(24)36-33(25)26;1-4(6)3-5(2)7;/h3-10,12-19H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 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?
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 has a molecular weight of 756.88 g/mol, XLogP of 10.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 155629230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).