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

C24H20IrNO2- — CID 23526345

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.C5H8O2.Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMKNFYBWQBFVYNV-LWFKIUJUSA-N
MW546.65 g/mol
LogP5.89
Rot. Bonds2

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

(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline (PubChem CID 23526345) 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;1-(3H-naphthalen-3-id-2-yl)isoquinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline
PubChem CID23526345
Molecular FormulaC24H20IrNO2-
Molecular Weight546.65 g/mol
Exact Mass547.11
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12
InChIInChI=1S/C19H12N.C5H8O2.Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyMKNFYBWQBFVYNV-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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Launch Full Analysis

Related Compounds

(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindol-2-ylidene)propan-2-one chloride
CID 16195929
(3Z)-1-isoquinolin-2-ium-2-yl-3-(1,3,3-trimethylindolin-2-ylidene)acetone;chloride
CID 2480411
1-Benzyl-3-(1-benzyl-1H-indol-3-ylmethylene)-piperidin-4-one
CID 5471833
(1E,4E)-1,5-bis(1-isoquinolyl)penta-1,4-dien-3-one
CID 56955751
Bis[2-(1-isoquinolinyl)phenyl](2,2,6,6-tetramethyl-3,5-heptanedionato)iridium
CID 172907499
(12Z)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
CID 176423467
1-(1-Benzylisoquinolin-2-ium-2-yl)propan-2-one
CID 6611000
(12E)-12-benzylideneindolo[2,1-a]isoquinolin-7-ium;2,2,2-trifluoroacetate
CID 15395548
(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-1-en-1-ol
CID 23047402
(E)-3-[3-ethyl-1-(4-fluorophenyl)pyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
CID 23047413
(E)-3-[1-(4-fluorophenyl)-3-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enoic acid
CID 23047436
(E)-3-[3-(4-fluorophenyl)-1-propan-2-ylpyrrolo[2,1-a]isoquinolin-2-yl]prop-2-enal
CID 23047447

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline (CID 23526345) is (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline is CC(=O)/C=C(/C)O.[Ir].[c-]1cc2ccccc2cc1-c1nccc2ccccc12.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline?
The InChIKey is MKNFYBWQBFVYNV-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H12N.C5H8O2.Ir/c1-2-7-16-13-17(10-9-14(16)5-1)19-18-8-4-3-6-15(18)11-12-20-19;1-4(6)3-5(2)7;/h1-9,11-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-yl)isoquinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;1-(3H-naphthalen-3-id-2-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;1-(3H-naphthalen-3-id-2-yl)isoquinoline is sourced from PubChem (CID 23526345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).