8-[2-(3,5-ditert-butylphenyl)thieno[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

C38H39IrN2O3S- — CID 155629255

IUPAC8-[2-(3,5-ditert-butylphenyl)thieno[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
SMILESCC(=O)/C=C(/C)O.Cc1ccc2c(n1)oc1c(-c3ccc4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)sc4n3)[c-]ccc12.[Ir]
InChIInChI=1S/C33H31N2OS.C5H8O2.Ir/c1-19-11-13-25-24-9-8-10-26(29(24)36-30(25)34-19)27-14-12-20-17-28(37-31(20)35-27)21-15-22(32(2,3)4)18-23(16-21)33(5,6)7;1-4(6)3-5(2)7;/h8-9,11-18H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWIDJRNAUNJZZNB-LWFKIUJUSA-N
MW796.02 g/mol
LogP10.66
Rot. Bonds3

About 8-[2-(3,5-ditert-butylphenyl)thieno[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

8-[2-(3,5-ditert-butylphenyl)thieno[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 (PubChem CID 155629255) has the molecular formula C38H39IrN2O3S- and a molecular weight of 796.02 g/mol. Its IUPAC name is 8-[2-(3,5-ditert-butylphenyl)thieno[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.

Molecular Properties

Compound Name8-[2-(3,5-ditert-butylphenyl)thieno[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
PubChem CID155629255
Molecular FormulaC38H39IrN2O3S-
Molecular Weight796.02 g/mol
Exact Mass796.23
IUPAC Name8-[2-(3,5-ditert-butylphenyl)thieno[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
SMILESCC(=O)/C=C(/C)O.Cc1ccc2c(n1)oc1c(-c3ccc4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)sc4n3)[c-]ccc12.[Ir]
InChIInChI=1S/C33H31N2OS.C5H8O2.Ir/c1-19-11-13-25-24-9-8-10-26(29(24)36-30(25)34-19)27-14-12-20-17-28(37-31(20)35-27)21-15-22(32(2,3)4)18-23(16-21)33(5,6)7;1-4(6)3-5(2)7;/h8-9,11-18H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWIDJRNAUNJZZNB-LWFKIUJUSA-N
XLogP10.66
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500796.02
LogP ≤ 510.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(3,5-ditert-butylphenyl)furo[2,3-c]pyridin-5-yl]-2-methyl-7H-[1]benzofuro[2,3-b]pyridin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626342
(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
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
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
(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
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
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;2-methyl-8-(2-methylthieno[3,2-b]pyridin-5-yl)-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 168828905
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
8-[2-(3,5-dimethylphenyl)furo[3,2-c]pyridin-6-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-(4-methylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide;2-methyl-8-[2-(2,4,6-trimethylphenyl)furo[3,2-c]pyridin-6-yl]-7H-[1]benzofuro[2,3-b]pyridin-7-ide
CID 159734062
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

Frequently Asked Questions

What is the IUPAC name of 8-[2-(3,5-ditert-butylphenyl)thieno[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?
The IUPAC name of 8-[2-(3,5-ditert-butylphenyl)thieno[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 155629255) is 8-[2-(3,5-ditert-butylphenyl)thieno[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.
What is the SMILES notation for 8-[2-(3,5-ditert-butylphenyl)thieno[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?
The canonical SMILES for 8-[2-(3,5-ditert-butylphenyl)thieno[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 is CC(=O)/C=C(/C)O.Cc1ccc2c(n1)oc1c(-c3ccc4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)sc4n3)[c-]ccc12.[Ir].
What is the InChIKey of 8-[2-(3,5-ditert-butylphenyl)thieno[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?
The InChIKey is WIDJRNAUNJZZNB-LWFKIUJUSA-N. The full InChI is InChI=1S/C33H31N2OS.C5H8O2.Ir/c1-19-11-13-25-24-9-8-10-26(29(24)36-30(25)34-19)27-14-12-20-17-28(37-31(20)35-27)21-15-22(32(2,3)4)18-23(16-21)33(5,6)7;1-4(6)3-5(2)7;/h8-9,11-18H,1-7H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of 8-[2-(3,5-ditert-butylphenyl)thieno[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?
8-[2-(3,5-ditert-butylphenyl)thieno[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 has a molecular weight of 796.02 g/mol, XLogP of 10.66, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[2-(3,5-ditert-butylphenyl)thieno[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 is sourced from PubChem (CID 155629255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).