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

C32H24IrNO2- — CID 152910869

IUPAC4-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
SMILESCC(=O)C=C(C)O.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C27H16N.C5H8O2.Ir/c1-2-7-18(8-3-1)19-13-15-20(16-14-19)26-17-24-22-10-5-4-9-21(22)23-11-6-12-25(28-26)27(23)24;1-4(6)3-5(2)7;/h1-15,17H;3,6H,1-2H3;/q-1;;
InChIKeyNIQNQKPGAIUZDA-UHFFFAOYSA-N
MW646.77 g/mol
LogP8.05
Rot. Bonds3

About 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

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 (PubChem CID 152910869) has the molecular formula C32H24IrNO2- and a molecular weight of 646.77 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name4-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
PubChem CID152910869
Molecular FormulaC32H24IrNO2-
Molecular Weight646.77 g/mol
Exact Mass647.14
IUPAC Name4-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
SMILESCC(=O)C=C(C)O.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2
InChIInChI=1S/C27H16N.C5H8O2.Ir/c1-2-7-18(8-3-1)19-13-15-20(16-14-19)26-17-24-22-10-5-4-9-21(22)23-11-6-12-25(28-26)27(23)24;1-4(6)3-5(2)7;/h1-15,17H;3,6H,1-2H3;/q-1;;
InChIKeyNIQNQKPGAIUZDA-UHFFFAOYSA-N
XLogP8.05
TPSA50.19 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500646.77
LogP ≤ 58.05
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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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CC(=O)C=C(C)O.[Ir].[c-]1cc(-c2ccccc2)ccc1-c1cc2c3c(cccc3n1)-c1ccccc1-2.
What is the InChIKey of 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?
The InChIKey is NIQNQKPGAIUZDA-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H16N.C5H8O2.Ir/c1-2-7-18(8-3-1)19-13-15-20(16-14-19)26-17-24-22-10-5-4-9-21(22)23-11-6-12-25(28-26)27(23)24;1-4(6)3-5(2)7;/h1-15,17H;3,6H,1-2H3;/q-1;;.
What are the key properties of 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?
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 has a molecular weight of 646.77 g/mol, XLogP of 8.05, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 152910869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).