4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline

C22H18IrN3O2- — CID 161338404

IUPAC4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccccc1-c1ncc2ccc3cnccc3c2n1
InChIInChI=1S/C17H10N3.C5H8O2.Ir/c1-2-4-12(5-3-1)17-19-11-14-7-6-13-10-18-9-8-15(13)16(14)20-17;1-4(6)3-5(2)7;/h1-4,6-11H;3,6H,1-2H3;/q-1;;
InChIKeyKIWRZWUXIWESHM-UHFFFAOYSA-N
MW548.62 g/mol
LogP4.68
Rot. Bonds2

About 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline

4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline (PubChem CID 161338404) has the molecular formula C22H18IrN3O2- and a molecular weight of 548.62 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline
PubChem CID161338404
Molecular FormulaC22H18IrN3O2-
Molecular Weight548.62 g/mol
Exact Mass549.10
IUPAC Name4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccccc1-c1ncc2ccc3cnccc3c2n1
InChIInChI=1S/C17H10N3.C5H8O2.Ir/c1-2-4-12(5-3-1)17-19-11-14-7-6-13-10-18-9-8-15(13)16(14)20-17;1-4(6)3-5(2)7;/h1-4,6-11H;3,6H,1-2H3;/q-1;;
InChIKeyKIWRZWUXIWESHM-UHFFFAOYSA-N
XLogP4.68
TPSA75.97 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500548.62
LogP ≤ 54.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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)-5-hydroxy-2,6-dimethylhept-4-en-3-one;iridium;3-phenylpyrido[4,3-f]quinazoline
CID 169033046
(Z)-4-hydroxypent-3-en-2-one;iridium;4-phenylbenzo[f]isoquinoline
CID 59470234
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
4-hydroxypent-3-en-2-one;bis(iridium);3-phenyl-[1,2]thiazolo[4,5-c]pyridine;bis(3-phenyl-[1,2]thiazolo[4,5-c]pyridine)
CID 158242954
(Z)-4-hydroxypent-3-en-2-one;iridium;3-methyl-2-phenyl-6-phenylthieno[2,3-b]pyridine
CID 155629226
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-phenylselenopheno[3,2-b]pyridine
CID 166039650
(Z)-4-hydroxypent-3-en-2-one;iridium;7-phenyl-8,10-dihydro-6H-isochromeno[4,3-b]pyridine-8,10-diide;yttrium
CID 153447070
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline
CID 168852607
benzo[f]isoquinoline;5-tert-butyl-2-(3-phenylbenzene-6-id-1-yl)pyridine;1,3-dimethylbenzene-6-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 164733704
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(phenoxy)benzo[f]isoquinoline
CID 153460715

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline?
The IUPAC name of 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline (CID 161338404) is 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline?
The canonical SMILES for 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline is CC(=O)C=C(C)O.[Ir].[c-]1ccccc1-c1ncc2ccc3cnccc3c2n1.
What is the InChIKey of 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline?
The InChIKey is KIWRZWUXIWESHM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N3.C5H8O2.Ir/c1-2-4-12(5-3-1)17-19-11-14-7-6-13-10-18-9-8-15(13)16(14)20-17;1-4(6)3-5(2)7;/h1-4,6-11H;3,6H,1-2H3;/q-1;;.
What are the key properties of 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline?
4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline has a molecular weight of 548.62 g/mol, XLogP of 4.68, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;iridium;2-phenylpyrido[3,4-h]quinazoline is sourced from PubChem (CID 161338404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).