(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline

C25H28IrNO3- — CID 58871183

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline
SMILESCC(=O)/C=C(/C)O.COc1ccc2nc(-c3[c-]c(C)c(C)c(C)c3C)ccc2c1.[Ir]
InChIInChI=1S/C20H20NO.C5H8O2.Ir/c1-12-10-18(15(4)14(3)13(12)2)20-8-6-16-11-17(22-5)7-9-19(16)21-20;1-4(6)3-5(2)7;/h6-9,11H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySDKRPSJTCVQQNA-LWFKIUJUSA-N
MW582.72 g/mol
LogP5.98
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline

(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline (PubChem CID 58871183) has the molecular formula C25H28IrNO3- and a molecular weight of 582.72 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline
PubChem CID58871183
Molecular FormulaC25H28IrNO3-
Molecular Weight582.72 g/mol
Exact Mass583.17
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline
SMILESCC(=O)/C=C(/C)O.COc1ccc2nc(-c3[c-]c(C)c(C)c(C)c3C)ccc2c1.[Ir]
InChIInChI=1S/C20H20NO.C5H8O2.Ir/c1-12-10-18(15(4)14(3)13(12)2)20-8-6-16-11-17(22-5)7-9-19(16)21-20;1-4(6)3-5(2)7;/h6-9,11H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeySDKRPSJTCVQQNA-LWFKIUJUSA-N
XLogP5.98
TPSA59.42 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.72
LogP ≤ 55.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-3-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline
CID 58871379
2-(3,5-dimethylphenyl)-6-methoxyquinoline
CID 58871188
bis(4-hydroxypent-3-en-2-one);bis(5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one);tetrakis(iridium);6-methyl-2-(2-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3-methylbenzene-6-id-1-yl)quinoline;6-methyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;6-methyl-2-(3,4,5-trimethylbenzene-6-id-1-yl)quinoline
CID 161214040
6-methoxy-2-(2,3,5-trimethylphenyl)quinoline
CID 58871166
3-(6-methoxyquinolin-2-yl)prop-2-enoic acid
CID 68678260
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
2-(3,4-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3,5-dimethylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;tetrakis(4-hydroxypent-3-en-2-one);tetrakis(iridium);2-(3-methoxybenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline;2-(3-methylbenzene-6-id-1-yl)-6-pyrrol-1-ylquinoline
CID 160715758
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
3,6-dimethyl-2-(2,3,4-trimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871201
4-(6-methoxyquinolin-2-yl)-N-methylaniline
CID 46931568
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;lawrencium
CID 168801351
2-(2,5-dimethylbenzene-6-id-1-yl)-3,6-dimethylquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58871288

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline (CID 58871183) is (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline is CC(=O)/C=C(/C)O.COc1ccc2nc(-c3[c-]c(C)c(C)c(C)c3C)ccc2c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline?
The InChIKey is SDKRPSJTCVQQNA-LWFKIUJUSA-N. The full InChI is InChI=1S/C20H20NO.C5H8O2.Ir/c1-12-10-18(15(4)14(3)13(12)2)20-8-6-16-11-17(22-5)7-9-19(16)21-20;1-4(6)3-5(2)7;/h6-9,11H,1-5H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline?
(Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline has a molecular weight of 582.72 g/mol, XLogP of 5.98, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;6-methoxy-2-(2,3,4,5-tetramethylbenzene-6-id-1-yl)quinoline is sourced from PubChem (CID 58871183), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).