(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole

C24H20IrN3O2- — CID 153419325

IUPAC(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-n1c2ccccc2n2c3ccccc3nc12
InChIInChI=1S/C19H12N3.C5H8O2.Ir/c1-2-8-14(9-3-1)21-17-12-6-7-13-18(17)22-16-11-5-4-10-15(16)20-19(21)22;1-4(6)3-5(2)7;/h1-8,10-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyRITRXMSANVEZHM-LWFKIUJUSA-N
MW574.66 g/mol
LogP5.27
Rot. Bonds2

About (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole

(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole (PubChem CID 153419325) has the molecular formula C24H20IrN3O2- and a molecular weight of 574.66 g/mol. Its IUPAC name is (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole.

Molecular Properties

Compound Name(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole
PubChem CID153419325
Molecular FormulaC24H20IrN3O2-
Molecular Weight574.66 g/mol
Exact Mass575.12
IUPAC Name(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole
SMILESCC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-n1c2ccccc2n2c3ccccc3nc12
InChIInChI=1S/C19H12N3.C5H8O2.Ir/c1-2-8-14(9-3-1)21-17-12-6-7-13-18(17)22-16-11-5-4-10-15(16)20-19(21)22;1-4(6)3-5(2)7;/h1-8,10-13H;3,6H,1-2H3;/q-1;;/b;4-3-;
InChIKeyRITRXMSANVEZHM-LWFKIUJUSA-N
XLogP5.27
TPSA59.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500574.66
LogP ≤ 55.27
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-(2-methylphenyl)benzimidazolo[1,2-a]benzimidazole
CID 122468410
5-[2,6-bis(benzimidazolo[1,2-a]benzimidazol-5-yl)pyrimidin-4-yl]benzimidazolo[1,2-a]benzimidazole
CID 135248633
5-[4-(4-phenylphenyl)phenyl]benzimidazolo[1,2-a]benzimidazole
CID 170284536
5-tert-butyl-1H-indazolo[2,3-a]quinolin-1-ide;4-hydroxypent-3-en-2-one;iridium
CID 158994830
6-(2,6-dimethylphenyl)-1H-benzimidazolo[1,2-c]quinazolin-1-ide;6-(4-ethenylphenyl)-4-hydroxyhex-3-en-2-one;iridium
CID 149303676
CID 162103608
CID 162103608
CID 164815560
CID 164815560
CID 164814758
CID 164814758
4-hydroxypent-3-en-2-one;iridium;2-(2H-naphthalen-2-id-1-yl)quinoline
CID 169431906
(Z)-4-hydroxypent-3-en-2-one;2-phenylpyridine;rhodium
CID 58099744
5-(2,6-dimethylphenyl)-2-phenylpyrimidine;bis(4-hydroxypent-3-en-2-one);bis(iridium);5-phenyl-2-phenylpyrimidine
CID 159349162
5-[5,10-bis(2,6-dimethylphenyl)boranthren-2-yl]-1-phenylpyrazole;(Z)-4-hydroxypent-3-en-2-one;iridium
CID 153276327

Frequently Asked Questions

What is the IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole?
The IUPAC name of (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole (CID 153419325) is (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole.
What is the SMILES notation for (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole?
The canonical SMILES for (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole is CC(=O)/C=C(/C)O.[Ir].[c-]1ccccc1-n1c2ccccc2n2c3ccccc3nc12.
What is the InChIKey of (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole?
The InChIKey is RITRXMSANVEZHM-LWFKIUJUSA-N. The full InChI is InChI=1S/C19H12N3.C5H8O2.Ir/c1-2-8-14(9-3-1)21-17-12-6-7-13-18(17)22-16-11-5-4-10-15(16)20-19(21)22;1-4(6)3-5(2)7;/h1-8,10-13H;3,6H,1-2H3;/q-1;;/b;4-3-;.
What are the key properties of (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole?
(Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole has a molecular weight of 574.66 g/mol, XLogP of 5.27, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-4-hydroxypent-3-en-2-one;iridium;5-phenylbenzimidazolo[1,2-a]benzimidazole is sourced from PubChem (CID 153419325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).