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

C20H16IrNO3- — CID 147057861

IUPAC6-(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
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccoc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C15H8NO.C5H8O2.Ir/c1-3-10-6-7-11-9-13(14-5-2-8-17-14)16-12(4-1)15(10)11;1-4(6)3-5(2)7;/h1-4,6-9H;3,6H,1-2H3;/q-1;;
InChIKeyXQHWKZDXHFPTPF-UHFFFAOYSA-N
MW510.57 g/mol
LogP4.81
Rot. Bonds2

About 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

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 (PubChem CID 147057861) has the molecular formula C20H16IrNO3- and a molecular weight of 510.57 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name6-(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
PubChem CID147057861
Molecular FormulaC20H16IrNO3-
Molecular Weight510.57 g/mol
Exact Mass511.08
IUPAC Name6-(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
SMILESCC(=O)C=C(C)O.[Ir].[c-]1ccoc1-c1cc2c3c(cccc3n1)C=C2
InChIInChI=1S/C15H8NO.C5H8O2.Ir/c1-3-10-6-7-11-9-13(14-5-2-8-17-14)16-12(4-1)15(10)11;1-4(6)3-5(2)7;/h1-4,6-9H;3,6H,1-2H3;/q-1;;
InChIKeyXQHWKZDXHFPTPF-UHFFFAOYSA-N
XLogP4.81
TPSA63.33 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500510.57
LogP ≤ 54.81
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

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
(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
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-(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
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
3-(3H-anthracen-3-id-2-yl)-4-azatetracyclo[7.6.1.05,16.010,15]hexadeca-1,3,5,7,9(16),10,12,14-octaene;4-hydroxypent-3-en-2-one;iridium
CID 160853516
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
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-(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
2-(3,4-dimethylbenzene-6-id-1-yl)quinoline;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 58162324
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
6-phenyl-7-azatricyclo[6.3.1.04,12]dodeca-1(12),2,4,6,8,10-hexaene;platinum
CID 59621960

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.[Ir].[c-]1ccoc1-c1cc2c3c(cccc3n1)C=C2.
What is the InChIKey of 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?
The InChIKey is XQHWKZDXHFPTPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8NO.C5H8O2.Ir/c1-3-10-6-7-11-9-13(14-5-2-8-17-14)16-12(4-1)15(10)11;1-4(6)3-5(2)7;/h1-4,6-9H;3,6H,1-2H3;/q-1;;.
What are the key properties of 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?
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 has a molecular weight of 510.57 g/mol, XLogP of 4.81, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 147057861), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).