[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate

C61H52Cl3N5O4 — CID 158641729

IUPAC[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate
SMILESC[N+](C)(C)C=C(O)COc1ccc(C(=O)c2ccccc2)cc1.Clc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)n1C1(c2ccccc2Cl)N=C(c2ccccc2)C(c2ccccc2)=N1.O.[Cl-]
InChIInChI=1S/C42H28Cl2N4.C19H21NO3.ClH.H2O/c43-35-27-15-13-25-33(35)41-45-39(31-21-9-3-10-22-31)40(32-23-11-4-12-24-32)48(41)42(34-26-14-16-28-36(34)44)46-37(29-17-5-1-6-18-29)38(47-42)30-19-7-2-8-20-30;1-20(2,3)13-17(21)14-23-18-11-9-16(10-12-18)19(22)15-7-5-4-6-8-15;;/h1-28H;4-13H,14H2,1-3H3;1H;1H2
InChIKeyUSSQWYHCIJIKFO-UHFFFAOYSA-N
MW1025.48 g/mol
LogP10.42
Rot. Bonds13

About [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate

[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate (PubChem CID 158641729) has the molecular formula C61H52Cl3N5O4 and a molecular weight of 1025.48 g/mol. Its IUPAC name is [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate.

Molecular Properties

Compound Name[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate
PubChem CID158641729
Molecular FormulaC61H52Cl3N5O4
Molecular Weight1025.48 g/mol
Exact Mass1023.31
IUPAC Name[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate
SMILESC[N+](C)(C)C=C(O)COc1ccc(C(=O)c2ccccc2)cc1.Clc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)n1C1(c2ccccc2Cl)N=C(c2ccccc2)C(c2ccccc2)=N1.O.[Cl-]
InChIInChI=1S/C42H28Cl2N4.C19H21NO3.ClH.H2O/c43-35-27-15-13-25-33(35)41-45-39(31-21-9-3-10-22-31)40(32-23-11-4-12-24-32)48(41)42(34-26-14-16-28-36(34)44)46-37(29-17-5-1-6-18-29)38(47-42)30-19-7-2-8-20-30;1-20(2,3)13-17(21)14-23-18-11-9-16(10-12-18)19(22)15-7-5-4-6-8-15;;/h1-28H;4-13H,14H2,1-3H3;1H;1H2
InChIKeyUSSQWYHCIJIKFO-UHFFFAOYSA-N
XLogP10.42
TPSA120.57 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds13
Heavy Atoms73
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001025.48
LogP ≤ 510.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]imidazol-2-yl]-4,5-bis[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]imidazole
CID 166739433
[(E)-3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium
CID 67392093
methyl 4-[1-[4,5-bis(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-2-yl]-5-(4-methoxycarbonylphenyl)-2-(2-phenylphenyl)imidazol-4-yl]benzoate
CID 22988977
2-[4-[2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-bis[4-(3-methylbutoxy)phenyl]imidazol-2-yl]-5-[4-[2-(dimethylamino)ethoxy]phenyl]imidazol-4-yl]phenoxy]-N,N-dimethylethanamine
CID 161073436
2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4-hexa-1,3,5-trien-3-yl-5-phenylimidazol-2-yl]-4,5-diphenylimidazole
CID 123828020
[4-[2,5-bis(2-chlorophenyl)-2-[2-(2-chlorophenyl)-4,5-diphenylimidazol-1-yl]imidazol-4-yl]-2-methoxyphenyl]methanol
CID 166512006
2-(2-chlorophenyl)-1-[3-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]propyl]-4,5-diphenylimidazole
CID 167337921
[2-(2-chlorophenyl)-4,5-diphenylimidazol-1-yl] 2-oxopropanoate
CID 150918707
2-(2-chlorophenyl)-1-(4,5-diphenyl-2H-imidazol-2-yl)-4,5-diphenylimidazole
CID 154439864
[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-propan-2-ylthioxanthen-9-one;chloride;hydrate
CID 159455197
butyl-[2-[2-chloro-3-[1-[2-[2-chloro-3-[2-[dimethyl(3-sulfopropyl)azaniumyl]ethoxy]phenyl]-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazol-2-yl]phenoxy]ethyl]-dimethylazanium;3-[[2-[2-[2-[2-[[butyl(dimethyl)azaniumyl]methyl]phenyl]-4,5-diphenylimidazol-1-yl]-4,5-diphenylimidazol-2-yl]phenyl]methyl-dimethylazaniumyl]propane-1-sulfonate;[3-[2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4-[3-(hydroxymethyl)phenyl]-5-(3-methoxyphenyl)imidazol-2-yl]-5-(3-methoxyphenyl)imidazol-4-yl]phenyl]methanol;2-(2,6-dichlorophenyl)-1-[2-(2,6-dichlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole
CID 159039660
4-[4-(2,4,5-triphenylimidazol-1-yl)butoxy]benzoic acid
CID 22916453

Frequently Asked Questions

What is the IUPAC name of [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate?
The IUPAC name of [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate (CID 158641729) is [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate.
What is the SMILES notation for [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate?
The canonical SMILES for [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate is C[N+](C)(C)C=C(O)COc1ccc(C(=O)c2ccccc2)cc1.Clc1ccccc1-c1nc(-c2ccccc2)c(-c2ccccc2)n1C1(c2ccccc2Cl)N=C(c2ccccc2)C(c2ccccc2)=N1.O.[Cl-].
What is the InChIKey of [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate?
The InChIKey is USSQWYHCIJIKFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H28Cl2N4.C19H21NO3.ClH.H2O/c43-35-27-15-13-25-33(35)41-45-39(31-21-9-3-10-22-31)40(32-23-11-4-12-24-32)48(41)42(34-26-14-16-28-36(34)44)46-37(29-17-5-1-6-18-29)38(47-42)30-19-7-2-8-20-30;1-20(2,3)13-17(21)14-23-18-11-9-16(10-12-18)19(22)15-7-5-4-6-8-15;;/h1-28H;4-13H,14H2,1-3H3;1H;1H2.
What are the key properties of [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate?
[3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate has a molecular weight of 1025.48 g/mol, XLogP of 10.42, 13 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(4-benzoylphenoxy)-2-hydroxyprop-1-enyl]-trimethylazanium;2-(2-chlorophenyl)-1-[2-(2-chlorophenyl)-4,5-diphenylimidazol-2-yl]-4,5-diphenylimidazole;chloride;hydrate is sourced from PubChem (CID 158641729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).