3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium

C29H20FIrN2O2- — CID 177293444

IUPAC3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.N#Cc1cc(-c2nccc3c2ccc2cc(F)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C24H12FN2.C5H8O2.Ir/c25-19-6-8-21-16(13-19)5-7-23-22(21)9-10-27-24(23)17-11-15-3-1-2-4-20(15)18(12-17)14-26;1-4(6)3-5(2)7;/h1-10,12-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWUDRKVBFBGBNRR-LWFKIUJUSA-N
MW639.71 g/mol
LogP7.05
Rot. Bonds2

About 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium

3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 177293444) has the molecular formula C29H20FIrN2O2- and a molecular weight of 639.71 g/mol. Its IUPAC name is 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID177293444
Molecular FormulaC29H20FIrN2O2-
Molecular Weight639.71 g/mol
Exact Mass640.11
IUPAC Name3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.N#Cc1cc(-c2nccc3c2ccc2cc(F)ccc23)[c-]c2ccccc12.[Ir]
InChIInChI=1S/C24H12FN2.C5H8O2.Ir/c25-19-6-8-21-16(13-19)5-7-23-22(21)9-10-27-24(23)17-11-15-3-1-2-4-20(15)18(12-17)14-26;1-4(6)3-5(2)7;/h1-10,12-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyWUDRKVBFBGBNRR-LWFKIUJUSA-N
XLogP7.05
TPSA73.98 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.71
LogP ≤ 57.05
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'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

(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-(6-propan-2-ylisoquinolin-1-yl)-4H-naphthalen-4-ide-1-carbonitrile
CID 176878607
(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)-4-hydroxypent-3-en-2-one;iridium;3-[6-(3-trimethylsilylphenyl)isoquinolin-1-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 176878560
7-fluoro-4-(4-isocyano-1H-naphthalen-1-id-2-yl)benzo[f]isoquinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 177293361
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
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
(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-[7-(4-trimethylsilylphenyl)benzo[f]isoquinolin-4-yl]-4H-naphthalen-4-ide-1-carbonitrile
CID 177293384

Frequently Asked Questions

What is the IUPAC name of 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 177293444) is 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.N#Cc1cc(-c2nccc3c2ccc2cc(F)ccc23)[c-]c2ccccc12.[Ir].
What is the InChIKey of 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is WUDRKVBFBGBNRR-LWFKIUJUSA-N. The full InChI is InChI=1S/C24H12FN2.C5H8O2.Ir/c25-19-6-8-21-16(13-19)5-7-23-22(21)9-10-27-24(23)17-11-15-3-1-2-4-20(15)18(12-17)14-26;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 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium?
3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 639.71 g/mol, XLogP of 7.05, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(8-fluorobenzo[f]isoquinolin-4-yl)-4H-naphthalen-4-ide-1-carbonitrile;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 177293444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).