4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide

C33H41IrN2O2- — CID 153038125

IUPAC4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide
SMILESCC(=O)C=C(C)O.CC(C)Cc1[c-]c2c(cc1)c1ccc(CC(C)C)cc1c1nc(CC(C)C)cnc21.[Ir]
InChIInChI=1S/C28H33N2.C5H8O2.Ir/c1-17(2)11-20-7-9-23-24-10-8-21(12-18(3)4)15-26(24)28-27(25(23)14-20)29-16-22(30-28)13-19(5)6;1-4(6)3-5(2)7;/h7-10,15-19H,11-13H2,1-6H3;3,6H,1-2H3;/q-1;;
InChIKeyKBSBLZZADRWIJH-UHFFFAOYSA-N
MW689.92 g/mol
LogP8.37
Rot. Bonds7

About 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide

4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide (PubChem CID 153038125) has the molecular formula C33H41IrN2O2- and a molecular weight of 689.92 g/mol. Its IUPAC name is 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide.

Molecular Properties

Compound Name4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide
PubChem CID153038125
Molecular FormulaC33H41IrN2O2-
Molecular Weight689.92 g/mol
Exact Mass690.28
IUPAC Name4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide
SMILESCC(=O)C=C(C)O.CC(C)Cc1[c-]c2c(cc1)c1ccc(CC(C)C)cc1c1nc(CC(C)C)cnc21.[Ir]
InChIInChI=1S/C28H33N2.C5H8O2.Ir/c1-17(2)11-20-7-9-23-24-10-8-21(12-18(3)4)15-26(24)28-27(25(23)14-20)29-16-22(30-28)13-19(5)6;1-4(6)3-5(2)7;/h7-10,15-19H,11-13H2,1-6H3;3,6H,1-2H3;/q-1;;
InChIKeyKBSBLZZADRWIJH-UHFFFAOYSA-N
XLogP8.37
TPSA63.08 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500689.92
LogP ≤ 58.37
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

4-(3,5-dimethylbenzene-6-id-1-yl)-7-(2-methylpropyl)-[1]benzothiolo[3,2-d]pyrimidine;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153428557
(Z)-4-hydroxypent-3-en-2-one;iridium;4-(3,4,5-trimethylbenzene-6-id-1-yl)-3,8-phenanthroline
CID 168852607
(Z)-4-hydroxypent-3-en-2-one;iridium;3-(2H-naphthalen-2-id-1-yl)phenanthro[9,10-c]pyridine
CID 59575301
(E)-5-[2-(2-methylpropyl)-5H-pyrrolo[2,3-b]pyrazin-7-yl]pent-3-en-2-one
CID 158955924
2-(3,5-dimethylbenzene-6-id-1-yl)-6-methyl-4-(2-methylpropyl)-1H-naphthalen-1-ide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162449937
2-(3,5-dimethylbenzene-6-id-1-yl)-1-methanidyl-5-(2-methylpropyl)naphthalene;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 168739600
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-7-ethyl-6-hydroxy-3-methylnon-5-en-4-one;iridium
CID 153438254
4-hydroxypent-3-en-2-one;iridium;bis(7-N,7-N,10-N,10-N-tetraphenyl-5H-phenanthro[9,10-b]pyrazin-5-ide-7,10-diamine)
CID 161348863
1-(4-tert-butyl-1-methanidylnaphthalen-2-yl)-2-methanidyl-7-(2-methylpropyl)-[1]benzothiolo[2,3-c]pyridin-2-ium;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 162458669
1-(3,5-dimethylbenzene-6-id-1-yl)-6-(2-methylpropyl)isoquinoline;(Z)-6-hydroxy-3,7,8-trimethylnon-5-en-4-one;iridium
CID 177119847
2-(3,5-dimethylbenzene-6-id-1-yl)-5,7-dimethylquinoline;6-hydroxy-2,8-dimethylnon-5-en-4-one;bis(4-hydroxypent-3-en-2-one);tris(iridium);3-methyl-7,10-diphenyl-12H-phenanthro[9,10-b]pyrazin-12-ide;5-(2-methylpropyl)-2-[3-methyl-5-(trideuteriomethyl)benzene-6-id-1-yl]quinoline
CID 160503071
3-methyl-6-(2-methylpropyl)isoquinolin-1-amine
CID 118508678

Frequently Asked Questions

What is the IUPAC name of 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide?
The IUPAC name of 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide (CID 153038125) is 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide.
What is the SMILES notation for 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide?
The canonical SMILES for 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide is CC(=O)C=C(C)O.CC(C)Cc1[c-]c2c(cc1)c1ccc(CC(C)C)cc1c1nc(CC(C)C)cnc21.[Ir].
What is the InChIKey of 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide?
The InChIKey is KBSBLZZADRWIJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H33N2.C5H8O2.Ir/c1-17(2)11-20-7-9-23-24-10-8-21(12-18(3)4)15-26(24)28-27(25(23)14-20)29-16-22(30-28)13-19(5)6;1-4(6)3-5(2)7;/h7-10,15-19H,11-13H2,1-6H3;3,6H,1-2H3;/q-1;;.
What are the key properties of 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide?
4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide has a molecular weight of 689.92 g/mol, XLogP of 8.37, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-hydroxypent-3-en-2-one;iridium;3,6,11-tris(2-methylpropyl)-12H-phenanthro[9,10-b]pyrazin-12-ide is sourced from PubChem (CID 153038125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).