(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile

C28H25IrN2O2- — CID 176878607

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
SMILESCC(=O)/C=C(/C)O.CC(C)c1ccc2c(-c3[c-]c4ccccc4c(C#N)c3)nccc2c1.[Ir]
InChIInChI=1S/C23H17N2.C5H8O2.Ir/c1-15(2)16-7-8-22-18(11-16)9-10-25-23(22)19-12-17-5-3-4-6-21(17)20(13-19)14-24;1-4(6)3-5(2)7;/h3-11,13,15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXBFCYIOZYPUNEN-LWFKIUJUSA-N
MW613.74 g/mol
LogP6.88
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile

(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile (PubChem CID 176878607) has the molecular formula C28H25IrN2O2- and a molecular weight of 613.74 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
PubChem CID176878607
Molecular FormulaC28H25IrN2O2-
Molecular Weight613.74 g/mol
Exact Mass614.16
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
SMILESCC(=O)/C=C(/C)O.CC(C)c1ccc2c(-c3[c-]c4ccccc4c(C#N)c3)nccc2c1.[Ir]
InChIInChI=1S/C23H17N2.C5H8O2.Ir/c1-15(2)16-7-8-22-18(11-16)9-10-25-23(22)19-12-17-5-3-4-6-21(17)20(13-19)14-24;1-4(6)3-5(2)7;/h3-11,13,15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyXBFCYIOZYPUNEN-LWFKIUJUSA-N
XLogP6.88
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500613.74
LogP ≤ 56.88
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;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 176878560
3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293444
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(7-trimethylgermylbenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 177293475
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(5-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878573
(Z)-4-hydroxypent-3-en-2-one;iridium;3-[8-methyl-7-(4-trimethylgermylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 177293388
(Z)-3,7-diethyl-6-hydroxynon-5-en-4-one;iridium;3-(6-trimethylgermylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878589
(Z)-6-hydroxy-3,3,7,7-tetramethylnon-5-en-4-one;iridium;3-[6-(4-trimethylgermylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 176878633
(Z)-4-hydroxypent-3-en-2-one;iridium;5-methyl-6-propan-2-yl-1-(4-propan-2-yl-1H-phenanthren-1-id-2-yl)isoquinoline
CID 170661013
4-[4-(difluoromethyl)-1H-naphthalen-1-id-2-yl]-9-phenylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 170520743
4-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-7-methylbenzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 176751489
(Z)-5-hydroxy-2,2,6,6-tetramethylhept-4-en-3-one;iridium;3-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 177293440
1-(3,5-dimethylbenzene-6-id-1-yl)-6-propan-2-ylisoquinoline;(Z)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium
CID 153438234

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile (CID 176878607) is (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile is CC(=O)/C=C(/C)O.CC(C)c1ccc2c(-c3[c-]c4ccccc4c(C#N)c3)nccc2c1.[Ir].
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile?
The InChIKey is XBFCYIOZYPUNEN-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H17N2.C5H8O2.Ir/c1-15(2)16-7-8-22-18(11-16)9-10-25-23(22)19-12-17-5-3-4-6-21(17)20(13-19)14-24;1-4(6)3-5(2)7;/h3-11,13,15H,1-2H3;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile?
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile has a molecular weight of 613.74 g/mol, XLogP of 6.88, 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;3-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile is sourced from PubChem (CID 176878607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).