(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

C28H22IrNO2- — CID 59621838

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H14N.C5H8O2.Ir/c1-2-6-16(7-3-1)18-9-4-10-19(14-18)22-15-20-13-12-17-8-5-11-21(24-22)23(17)20;1-4(6)3-5(2)7;/h1-9,11-15H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNTRYAGSSNLLTGR-LWFKIUJUSA-N
MW596.71 g/mol
LogP6.89
Rot. Bonds3

About (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene

(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (PubChem CID 59621838) has the molecular formula C28H22IrNO2- and a molecular weight of 596.71 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
PubChem CID59621838
Molecular FormulaC28H22IrNO2-
Molecular Weight596.71 g/mol
Exact Mass597.13
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C23H14N.C5H8O2.Ir/c1-2-6-16(7-3-1)18-9-4-10-19(14-18)22-15-20-13-12-17-8-5-11-21(24-22)23(17)20;1-4(6)3-5(2)7;/h1-9,11-15H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyNTRYAGSSNLLTGR-LWFKIUJUSA-N
XLogP6.89
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500596.71
LogP ≤ 56.89
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'}

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Related Compounds

4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 149363015
6-[3-(3,5-diphenylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;iridium
CID 59621695
iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;pyridine-2-carboxylic acid
CID 59621725
iridium;6-[3-(3-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621870
6-(3H-furan-3-id-2-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;4-hydroxypent-3-en-2-one;iridium
CID 147057861
3-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-2H-dibenzothiophen-2-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59621633
(Z)-4-hydroxypent-3-en-2-one;iridium;2-phenyl-5-(3-phenylbenzene-6-id-1-yl)thieno[3,2-b]pyridine
CID 155628834
iridium;6-[3-(2-methylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621999
4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-9-methyl-3H-carbazol-3-ide;4-hydroxypent-3-en-2-one;iridium
CID 159898463
4-(7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaen-6-yl)-3H-dibenzothiophen-3-ide 5,5-dioxide;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 59622183
4-hydroxypent-3-en-2-one;iridium;3-(4-phenylbenzene-6-id-1-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene
CID 152910869
iridium;6-[3-(2,4,6-trimethylphenyl)benzene-6-id-1-yl]-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene
CID 59621941

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene (CID 59621838) is (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is CC(=O)/C=C(/C)O.[Ir].[c-]1ccc(-c2ccccc2)cc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
The InChIKey is NTRYAGSSNLLTGR-LWFKIUJUSA-N. The full InChI is InChI=1S/C23H14N.C5H8O2.Ir/c1-2-6-16(7-3-1)18-9-4-10-19(14-18)22-15-20-13-12-17-8-5-11-21(24-22)23(17)20;1-4(6)3-5(2)7;/h1-9,11-15H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene?
(Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene has a molecular weight of 596.71 g/mol, XLogP of 6.89, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;6-(3-phenylbenzene-6-id-1-yl)-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene is sourced from PubChem (CID 59621838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).