5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium

C24H25IrN2O2- — CID 158994830

IUPAC5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)C=C(C)O.CC(C)(C)c1cc2c3ccccc3nn2c2[c-]cccc12.[Ir]
InChIInChI=1S/C19H17N2.C5H8O2.Ir/c1-19(2,3)15-12-18-14-9-4-6-10-16(14)20-21(18)17-11-7-5-8-13(15)17;1-4(6)3-5(2)7;/h4-10,12H,1-3H3;3,6H,1-2H3;/q-1;;
InChIKeyPDJMDBQIAMAHTG-UHFFFAOYSA-N
MW565.69 g/mol
LogP5.77
Rot. Bonds1

About 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium

5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium (PubChem CID 158994830) has the molecular formula C24H25IrN2O2- and a molecular weight of 565.69 g/mol. Its IUPAC name is 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium.

Molecular Properties

Compound Name5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium
PubChem CID158994830
Molecular FormulaC24H25IrN2O2-
Molecular Weight565.69 g/mol
Exact Mass566.16
IUPAC Name5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium
SMILESCC(=O)C=C(C)O.CC(C)(C)c1cc2c3ccccc3nn2c2[c-]cccc12.[Ir]
InChIInChI=1S/C19H17N2.C5H8O2.Ir/c1-19(2,3)15-12-18-14-9-4-6-10-16(14)20-21(18)17-11-7-5-8-13(15)17;1-4(6)3-5(2)7;/h4-10,12H,1-3H3;3,6H,1-2H3;/q-1;;
InChIKeyPDJMDBQIAMAHTG-UHFFFAOYSA-N
XLogP5.77
TPSA54.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms29
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500565.69
LogP ≤ 55.77
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

5,8-ditert-butylindazolo[2,3-a]quinoline
CID 140607242
4-hydroxypent-3-en-2-one;phenylbenzene;platinum(2+)
CID 158441264
(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole
CID 153419325
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
2-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-5-(4-phenylphenyl)pyridine;(Z)-4-hydroxypent-3-en-2-one;platinum
CID 170539469
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)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
CID 59575301
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CID 159898463
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylgermane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018450
CID 158431115
CID 158431115
2-(3-tert-butyl-5H-pyrazol-5-id-1-yl)pyridine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58814037
[1-(4-tert-butyl-1H-naphthalen-1-id-2-yl)-[1]benzofuro[2,3-c]pyridin-8-yl]-trimethylsilane;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 166018448

Frequently Asked Questions

What is the IUPAC name of 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium?
The IUPAC name of 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium (CID 158994830) is 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium.
What is the SMILES notation for 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium?
The canonical SMILES for 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium is CC(=O)C=C(C)O.CC(C)(C)c1cc2c3ccccc3nn2c2[c-]cccc12.[Ir].
What is the InChIKey of 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium?
The InChIKey is PDJMDBQIAMAHTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H17N2.C5H8O2.Ir/c1-19(2,3)15-12-18-14-9-4-6-10-16(14)20-21(18)17-11-7-5-8-13(15)17;1-4(6)3-5(2)7;/h4-10,12H,1-3H3;3,6H,1-2H3;/q-1;;.
What are the key properties of 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium?
5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium has a molecular weight of 565.69 g/mol, XLogP of 5.77, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium is sourced from PubChem (CID 158994830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).