4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane

C47H36AlIrN4O5- — CID 157103354

IUPAC4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C15H10N.3C9H7NO.C5H8O2.Al.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-6,8-11H;3*1-6,11H;3,6H,1-2H3;;/q-1;;;;;+3;/p-3
InChIKeyPMQJFFSVQGGIGM-UHFFFAOYSA-K
MW956.03 g/mol
LogP10.59
Rot. Bonds8

About 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane

4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane (PubChem CID 157103354) has the molecular formula C47H36AlIrN4O5- and a molecular weight of 956.03 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane
PubChem CID157103354
Molecular FormulaC47H36AlIrN4O5-
Molecular Weight956.03 g/mol
Exact Mass956.21
IUPAC Name4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1
InChIInChI=1S/C15H10N.3C9H7NO.C5H8O2.Al.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-6,8-11H;3*1-6,11H;3,6H,1-2H3;;/q-1;;;;;+3;/p-3
InChIKeyPMQJFFSVQGGIGM-UHFFFAOYSA-K
XLogP10.59
TPSA116.55 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds8
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500956.03
LogP ≤ 510.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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

Diisopropoxybis(chinoline-8-olato)titanium(IV)
CID 24202322
tri(quinolin-8-yloxy)(111In)indigane
CID 16682728
CID 168338853
CID 168338853
Tetrakis(quinolin-8-olate);zirconium(4+)
CID 139195714
Tris[(5-fluoroquinolin-8-yl)oxy]alumane
CID 58090173
(5-Fluoro-1-methylquinolin-1-ium-8-yl)oxy-bis[(5-fluoroquinolin-8-yl)oxy]alumane
CID 59288622
Bis(2-(4-fluorobenzene-6-id-1-yl)-5-(trifluoromethyl)pyridine);bis(iridium);2-methylquinolin-8-ol;quinolin-8-ol
CID 158262844
Tetrakis(8-chinolineolato)titanium(IV)-tetrahydrochloride
CID 368279
CID 16684839
CID 16684839
Bis(quinolin-8-ol);vanadium;dihydrate
CID 172653926
Technetium 8-quinolinolate
CID 129693467
Copper 8-quinolinolate copper
CID 129701100

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane?
The IUPAC name of 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane (CID 157103354) is 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane?
The canonical SMILES for 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane is CC(=O)C=C(C)O.[Ir].[c-]1ccccc1-c1ccc2ccccc2n1.c1cnc2c(O[Al](Oc3cccc4cccnc34)Oc3cccc4cccnc34)cccc2c1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane?
The InChIKey is PMQJFFSVQGGIGM-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H10N.3C9H7NO.C5H8O2.Al.Ir/c1-2-6-12(7-3-1)15-11-10-13-8-4-5-9-14(13)16-15;3*11-8-5-1-3-7-4-2-6-10-9(7)8;1-4(6)3-5(2)7;;/h1-6,8-11H;3*1-6,11H;3,6H,1-2H3;;/q-1;;;;;+3;/p-3.
What are the key properties of 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane?
4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane has a molecular weight of 956.03 g/mol, XLogP of 10.59, 8 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;iridium;2-phenylquinoline;tri(quinolin-8-yloxy)alumane is sourced from PubChem (CID 157103354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).