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

C38H39IrN2O4- — CID 155626342

IUPAC8-[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
SMILESCC(=O)/C=C(/C)O.Cc1ccc2c(n1)oc1c(-c3cc4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)oc4cn3)[c-]ccc12.[Ir]
InChIInChI=1S/C33H31N2O2.C5H8O2.Ir/c1-19-11-12-25-24-9-8-10-26(30(24)37-31(25)35-19)27-15-21-16-28(36-29(21)18-34-27)20-13-22(32(2,3)4)17-23(14-20)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-;
InChIKeyRKTCTMVDKMGNRP-LWFKIUJUSA-N
MW779.96 g/mol
LogP10.19
Rot. Bonds3

About 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

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 (PubChem CID 155626342) has the molecular formula C38H39IrN2O4- and a molecular weight of 779.96 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name8-[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
PubChem CID155626342
Molecular FormulaC38H39IrN2O4-
Molecular Weight779.96 g/mol
Exact Mass780.25
IUPAC Name8-[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
SMILESCC(=O)/C=C(/C)O.Cc1ccc2c(n1)oc1c(-c3cc4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)oc4cn3)[c-]ccc12.[Ir]
InChIInChI=1S/C33H31N2O2.C5H8O2.Ir/c1-19-11-12-25-24-9-8-10-26(30(24)37-31(25)35-19)27-15-21-16-28(36-29(21)18-34-27)20-13-22(32(2,3)4)17-23(14-20)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-;
InChIKeyRKTCTMVDKMGNRP-LWFKIUJUSA-N
XLogP10.19
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500779.96
LogP ≤ 510.19
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-[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-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
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-(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
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
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
(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
5-(3-tert-butyl-5-methylbenzene-6-id-1-yl)-2-phenylfuro[2,3-c]pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 155626772
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
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylfuro[2,3-c]pyridine
CID 153474938

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)/C=C(/C)O.Cc1ccc2c(n1)oc1c(-c3cc4cc(-c5cc(C(C)(C)C)cc(C(C)(C)C)c5)oc4cn3)[c-]ccc12.[Ir].
What is the InChIKey of 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?
The InChIKey is RKTCTMVDKMGNRP-LWFKIUJUSA-N. The full InChI is InChI=1S/C33H31N2O2.C5H8O2.Ir/c1-19-11-12-25-24-9-8-10-26(30(24)37-31(25)35-19)27-15-21-16-28(36-29(21)18-34-27)20-13-22(32(2,3)4)17-23(14-20)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)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?
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 has a molecular weight of 779.96 g/mol, XLogP of 10.19, 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)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 is sourced from PubChem (CID 155626342), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).