bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

C31H24IrN2O4-2 — CID 59116202

IUPACbis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12.[c-]1c(-c2ccccn2)oc2ccccc12
InChIInChI=1S/2C13H8NO.C5H8O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2*1-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyIQZVPHPMULAJNQ-DVACKJPTSA-N
MW680.76 g/mol
LogP7.62
Rot. Bonds3

About bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium

bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 59116202) has the molecular formula C31H24IrN2O4-2 and a molecular weight of 680.76 g/mol. Its IUPAC name is bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Namebis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID59116202
Molecular FormulaC31H24IrN2O4-2
Molecular Weight680.76 g/mol
Exact Mass681.14
IUPAC Namebis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12.[c-]1c(-c2ccccn2)oc2ccccc12
InChIInChI=1S/2C13H8NO.C5H8O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2*1-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;
InChIKeyIQZVPHPMULAJNQ-DVACKJPTSA-N
XLogP7.62
TPSA89.36 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500680.76
LogP ≤ 57.62
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

tris(2-(3H-1-benzofuran-3-id-2-yl)-5-(trifluoromethyl)pyridine);iridium(3+)
CID 59065447
(Z)-4-hydroxypent-3-en-2-one;iridium;bis(2-(4-phenoxybenzene-6-id-1-yl)pyridine)
CID 139253824
3-(2-Methoxyphenyl)-2-[[6-(phenoxymethyl)-3-pyridinyl]methyl]pyridine
CID 135246950
2-(9,9-dimethyl-2H-xanthen-2-id-1-yl)-5-phenylpyridine;iridium;2-[4-(trideuteriomethyl)benzene-6-id-1-yl]pyridine
CID 153433132
benzene;3,4-dideuterio-2-[(3E)-3-(3-methylidene-1-benzofuran-2-ylidene)prop-1-en-2-yl]-5-(trideuteriomethyl)pyridine;iridium;pyridine
CID 154588251
CID 156655343
CID 156655343
CID 156655363
CID 156655363
CID 156655594
CID 156655594
CID 156655619
CID 156655619
iridium;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(4-phenylbenzene-6-id-1-yl)pyridine
CID 156686703
iridium;2-(4-methylbenzene-6-id-1-yl)pyridine;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine
CID 156686772
iridium;2-(1-methyl-3H-dibenzofuran-3-id-4-yl)pyridine;2-(3-phenylbenzene-6-id-1-yl)pyridine
CID 156686823

Frequently Asked Questions

What is the IUPAC name of bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium (CID 59116202) is bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1c(-c2ccccn2)oc2ccccc12.[c-]1c(-c2ccccn2)oc2ccccc12.
What is the InChIKey of bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is IQZVPHPMULAJNQ-DVACKJPTSA-N. The full InChI is InChI=1S/2C13H8NO.C5H8O2.Ir/c2*1-2-7-12-10(5-1)9-13(15-12)11-6-3-4-8-14-11;1-4(6)3-5(2)7;/h2*1-8H;3,6H,1-2H3;/q2*-1;;/b;;4-3-;.
What are the key properties of bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium?
bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 680.76 g/mol, XLogP of 7.62, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for bis(2-(3H-1-benzofuran-3-id-2-yl)pyridine);(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 59116202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).