(Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide

C22H23IrN2O3- — CID 170518791

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide
SMILESCC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]ncc3c4c(oc23)CCCC4)c1.[Ir]
InChIInChI=1S/C17H15N2O.C5H8O2.Ir/c1-11-6-7-19-15(8-11)14-10-18-9-13-12-4-2-3-5-16(12)20-17(13)14;1-4(6)3-5(2)7;/h6-9H,2-5H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyHMCBBECPWPFKHI-LWFKIUJUSA-N
MW555.65 g/mol
LogP4.91
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide

(Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide (PubChem CID 170518791) has the molecular formula C22H23IrN2O3- and a molecular weight of 555.65 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide
PubChem CID170518791
Molecular FormulaC22H23IrN2O3-
Molecular Weight555.65 g/mol
Exact Mass556.13
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide
SMILESCC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]ncc3c4c(oc23)CCCC4)c1.[Ir]
InChIInChI=1S/C17H15N2O.C5H8O2.Ir/c1-11-6-7-19-15(8-11)14-10-18-9-13-12-4-2-3-5-16(12)20-17(13)14;1-4(6)3-5(2)7;/h6-9H,2-5H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyHMCBBECPWPFKHI-LWFKIUJUSA-N
XLogP4.91
TPSA76.22 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500555.65
LogP ≤ 54.91
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'}

Analyze (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide with MolForge

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Related Compounds

(Z)-4-hydroxypent-3-en-2-one;iridium;4-pyridin-2-yl-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide
CID 170518780
4-methyl-2-(6,7,8,9-tetrahydrodibenzofuran-4-yl)pyridine
CID 170518785
4-tert-butyl-2-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)pyridine;(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium
CID 170518831
2-(4-cyclohexyl-1H-naphthalen-1-id-2-yl)-4-methylpyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153311980
(Z)-4-hydroxypent-3-en-2-one;iridium;15-(4-methoxy-2-methylbenzene-6-id-1-yl)-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170678986
bis(2-(3H-dibenzofuran-3-id-4-yl)-4,5-dimethylpyridine);2-(3H-dibenzofuran-3-id-4-yl)-4-methylpyridine;2-(3,5-dimethylbenzene-6-id-1-yl)-4-methylquinoline;4-hydroxypent-3-en-2-one;tetrakis(iridium);tris(5-methyl-2-phenylpyridine)
CID 160713127
(Z)-4-hydroxypent-3-en-2-one;iridium;9-methyl-15-phenyl-17-oxa-14-azatetracyclo[8.7.0.03,8.011,16]heptadeca-1(10),2,8,11(16),12,14-hexaene
CID 170679201
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzofuran-3-id-4-yl)isoquinoline
CID 170518826
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6,7,8,9-tetrahydro-3H-dibenzothiophen-3-id-4-yl)isoquinoline
CID 162453506
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;4-(5-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-b]pyridin-3-ide
CID 170518839
5-[4-[(6-tert-butylnaphthalen-2-yl)methyl]-2-pyridinyl]-7-methyl-4H-furo[3,2-h]quinolin-4-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176757130
(Z)-4-hydroxypent-3-en-2-one;iridium;4-methoxy-2-[4-methoxy-2-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]pyridine
CID 59661644

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide (CID 170518791) is (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide is CC(=O)/C=C(/C)O.Cc1ccnc(-c2[c-]ncc3c4c(oc23)CCCC4)c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide?
The InChIKey is HMCBBECPWPFKHI-LWFKIUJUSA-N. The full InChI is InChI=1S/C17H15N2O.C5H8O2.Ir/c1-11-6-7-19-15(8-11)14-10-18-9-13-12-4-2-3-5-16(12)20-17(13)14;1-4(6)3-5(2)7;/h6-9H,2-5H2,1H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide?
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide has a molecular weight of 555.65 g/mol, XLogP of 4.91, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;4-(4-methyl-2-pyridinyl)-6,7,8,9-tetrahydro-3H-[1]benzofuro[3,2-c]pyridin-3-ide is sourced from PubChem (CID 170518791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).