8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

C23H28IrN2O2-2 — CID 58444372

IUPAC8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2cccnc2c1C1CCC2CCCCC2[N-]1
InChIInChI=1S/C18H20N2.C5H8O2.Ir/c1-2-9-16-13(5-1)10-11-17(20-16)15-8-3-6-14-7-4-12-19-18(14)15;1-4(6)3-5(2)7;/h3-4,6-7,12-13,16-17H,1-2,5,9-11H2;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyRQQKOCIKNNCFDB-LWFKIUJUSA-N
MW556.71 g/mol
LogP5.84
Rot. Bonds2

About 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium

8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (PubChem CID 58444372) has the molecular formula C23H28IrN2O2-2 and a molecular weight of 556.71 g/mol. Its IUPAC name is 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
PubChem CID58444372
Molecular FormulaC23H28IrN2O2-2
Molecular Weight556.71 g/mol
Exact Mass557.18
IUPAC Name8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc2cccnc2c1C1CCC2CCCCC2[N-]1
InChIInChI=1S/C18H20N2.C5H8O2.Ir/c1-2-9-16-13(5-1)10-11-17(20-16)15-8-3-6-14-7-4-12-19-18(14)15;1-4(6)3-5(2)7;/h3-4,6-7,12-13,16-17H,1-2,5,9-11H2;3,6H,1-2H3;/q-2;;/b;4-3-;
InChIKeyRQQKOCIKNNCFDB-LWFKIUJUSA-N
XLogP5.84
TPSA64.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.71
LogP ≤ 55.84
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'}

Analyze 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium with MolForge

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Related Compounds

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CID 164815407
CID 164815407
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
CID 59575301
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
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(Z)-4-hydroxypent-3-en-2-one;iridium;2-(3-isocyanobenzene-6-id-1-yl)pyridine
CID 58162321
manganese(2+);bis((Z)-4-oxopent-2-en-2-olate);1,10-phenanthroline
CID 139086176
carbanide;(Z)-4-hydroxypent-3-en-2-one;1-methyl-1,10-phenanthrolin-1-ium;propane;terbium
CID 145493794
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
4-hydroxypent-3-en-2-one;pyridine-2-carboxylic acid
CID 77413550
acetic acid;palladium;bis(1,10-phenanthroline)
CID 11261760
CID 162425271
CID 162425271

Frequently Asked Questions

What is the IUPAC name of 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium (CID 58444372) is 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc2cccnc2c1C1CCC2CCCCC2[N-]1.
What is the InChIKey of 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
The InChIKey is RQQKOCIKNNCFDB-LWFKIUJUSA-N. The full InChI is InChI=1S/C18H20N2.C5H8O2.Ir/c1-2-9-16-13(5-1)10-11-17(20-16)15-8-3-6-14-7-4-12-19-18(14)15;1-4(6)3-5(2)7;/h3-4,6-7,12-13,16-17H,1-2,5,9-11H2;3,6H,1-2H3;/q-2;;/b;4-3-;.
What are the key properties of 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium?
8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium has a molecular weight of 556.71 g/mol, XLogP of 5.84, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-(3,4,4a,5,6,7,8,8a-octahydro-2H-quinolin-1-id-2-yl)-7H-quinolin-7-ide;(Z)-4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 58444372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).