2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

C32H26IrNO3S- — CID 155628611

IUPAC2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc2c(sc3ccccc32)c(C)c1-c1cc2nc(-c3[c-]cccc3)ccc2o1.[Ir]
InChIInChI=1S/C27H18NOS.C5H8O2.Ir/c1-16-14-20-19-10-6-7-11-25(19)30-27(20)17(2)26(16)24-15-22-23(29-24)13-12-21(28-22)18-8-4-3-5-9-18;1-4(6)3-5(2)7;/h3-8,10-15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyYYMJGGBBDXMKQN-LWFKIUJUSA-N
MW696.85 g/mol
LogP8.98
Rot. Bonds3

About 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium

2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 155628611) has the molecular formula C32H26IrNO3S- and a molecular weight of 696.85 g/mol. Its IUPAC name is 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID155628611
Molecular FormulaC32H26IrNO3S-
Molecular Weight696.85 g/mol
Exact Mass697.13
IUPAC Name2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.Cc1cc2c(sc3ccccc32)c(C)c1-c1cc2nc(-c3[c-]cccc3)ccc2o1.[Ir]
InChIInChI=1S/C27H18NOS.C5H8O2.Ir/c1-16-14-20-19-10-6-7-11-25(19)30-27(20)17(2)26(16)24-15-22-23(29-24)13-12-21(28-22)18-8-4-3-5-9-18;1-4(6)3-5(2)7;/h3-8,10-15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyYYMJGGBBDXMKQN-LWFKIUJUSA-N
XLogP8.98
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500696.85
LogP ≤ 58.98
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

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
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylthieno[3,2-b]pyridine
CID 155629104
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
(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-[4-(2,6-dimethylphenyl)phenyl]furo[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155629230
(Z)-4-hydroxypent-3-en-2-one;iridium;3-phenylindeno[2,1-f]quinolin-11-one
CID 154625724
(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
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938
2-(2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626403
2-(4-tert-butyl-2,6-dimethylphenyl)-5-phenylthieno[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626361
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine
CID 155628834
bis(2-(3H-1-benzothiophen-3-id-2-yl)pyridine);tetrakis(4-hydroxypent-3-en-2-one);pentakis(iridium);1-phenylisoquinoline;bis(2-phenylquinoline)
CID 159707573

Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 155628611) is 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.Cc1cc2c(sc3ccccc32)c(C)c1-c1cc2nc(-c3[c-]cccc3)ccc2o1.[Ir].
What is the InChIKey of 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is YYMJGGBBDXMKQN-LWFKIUJUSA-N. The full InChI is InChI=1S/C27H18NOS.C5H8O2.Ir/c1-16-14-20-19-10-6-7-11-25(19)30-27(20)17(2)26(16)24-15-22-23(29-24)13-12-21(28-22)18-8-4-3-5-9-18;1-4(6)3-5(2)7;/h3-8,10-15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium?
2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 696.85 g/mol, XLogP of 8.98, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dimethyldibenzothiophen-3-yl)-5-phenylfuro[3,2-b]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 155628611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).