(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline

C24H20IrNO2- — CID 23526347

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1
InChIInChI=1S/C19H12N.C5H8O2.Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;1-4(6)3-5(2)7;/h1-10,12-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyQEFFLYREMVQMGU-LWFKIUJUSA-N
MW546.65 g/mol
LogP5.89
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline (PubChem CID 23526347) has the molecular formula C24H20IrNO2- and a molecular weight of 546.65 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline
PubChem CID23526347
Molecular FormulaC24H20IrNO2-
Molecular Weight546.65 g/mol
Exact Mass547.11
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1
InChIInChI=1S/C19H12N.C5H8O2.Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;1-4(6)3-5(2)7;/h1-10,12-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyQEFFLYREMVQMGU-LWFKIUJUSA-N
XLogP5.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500546.65
LogP ≤ 55.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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

3-Phenylisoquinoline
CID 609614
1-Phenylisoquinoline
CID 137882
1-Isoquinolinyl phenyl ketone
CID 280081
(E)-4,4-dimethyl-1-quinolin-3-yl-pent-1-en-3-one
CID 11644388
4-((6-Phenylpyridin-3-yl)methyl)isoquinoline
CID 57330011
1-(4-Biphenylyl)isoquinoline
CID 4246476
1-(p-Tolyl)isoquinoline
CID 4246475
(1E,4E)-1,5-di(quinolin-4-yl)penta-1,4-dien-3-one
CID 122177408
(1E,3E,6E,8E)-1,9-di(quinolin-4-yl)nona-1,3,6,8-tetraen-5-one
CID 132601743
2-Quinolin-3-ylnaphthalene-1,4-dione
CID 162664194
3-Cyclohexylisoquinoline
CID 11333322
1-(2-Methylphenyl)isoquinoline
CID 612673

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline (CID 23526347) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc2ccccc2c1-c1cc2ccccc2cn1.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline?
The InChIKey is QEFFLYREMVQMGU-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H12N.C5H8O2.Ir/c1-2-8-16-13-20-19(12-15(16)7-1)18-11-5-9-14-6-3-4-10-17(14)18;1-4(6)3-5(2)7;/h1-10,12-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline has a molecular weight of 546.65 g/mol, XLogP of 5.89, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)isoquinoline is sourced from PubChem (CID 23526347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).