1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate

C45H36N2O2S — CID 50942077

IUPAC1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate
SMILESCSc1ccc(C2(C(=O)[O-])C(c3ccc(C#Cc4ccccc4)cc3)[N+](Cc3ccccc3)=C(c3ccccc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C45H36N2O2S/c1-50-41-30-28-40(29-31-41)45(44(48)49)42(38-26-24-35(25-27-38)23-22-34-14-6-2-7-15-34)46(32-36-16-8-3-9-17-36)43(39-20-12-5-13-21-39)47(45)33-37-18-10-4-11-19-37/h2-21,24-31,42H,32-33H2,1H3
InChIKeyWLJCGVRRJPGIGR-UHFFFAOYSA-N
MW668.86 g/mol
LogP7.67
Rot. Bonds9

About 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate

1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate (PubChem CID 50942077) has the molecular formula C45H36N2O2S and a molecular weight of 668.86 g/mol. Its IUPAC name is 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate.

Molecular Properties

Compound Name1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate
PubChem CID50942077
Molecular FormulaC45H36N2O2S
Molecular Weight668.86 g/mol
Exact Mass668.25
IUPAC Name1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate
SMILESCSc1ccc(C2(C(=O)[O-])C(c3ccc(C#Cc4ccccc4)cc3)[N+](Cc3ccccc3)=C(c3ccccc3)N2Cc2ccccc2)cc1
InChIInChI=1S/C45H36N2O2S/c1-50-41-30-28-40(29-31-41)45(44(48)49)42(38-26-24-35(25-27-38)23-22-34-14-6-2-7-15-34)46(32-36-16-8-3-9-17-36)43(39-20-12-5-13-21-39)47(45)33-37-18-10-4-11-19-37/h2-21,24-31,42H,32-33H2,1H3
InChIKeyWLJCGVRRJPGIGR-UHFFFAOYSA-N
XLogP7.67
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500668.86
LogP ≤ 57.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl (4R,5R)-3-benzyl-4-(4-methylsulfanylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761864
ethyl (4R,5R)-3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 71761865
1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 11398744
1-benzyl-5-(4-methylsulfanylphenyl)-2,4-diphenyl-3-prop-2-enyl-4H-imidazol-3-ium-5-carboxylate
CID 50941988
1,3-dibenzyl-4,5-bis(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 75587050
1,3-dibenzyl-2-methyl-4,5-bis(4-methylphenyl)-4H-imidazol-3-ium-5-carboxylate
CID 101128793
1,3-dibenzyl-4-(4-methylphenyl)-5-(4-methylsulfanylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 135002748
ethyl 3-benzyl-4-(4-methylsulfonylphenyl)-2,5-diphenyl-4H-imidazole-5-carboxylate
CID 172640776
1H-Imidazole-4-carboxylic acid, 4,5-dihydro-5-[4-(methylsulfonyl)phenyl]-2,4-diphenyl-1-(phenylmethyl)-, ethyl ester, (4R,5R)-rel-
CID 177842944
1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 11398745
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylate
CID 50941790
(4R,5R)-1,3-dibenzyl-4,5-bis(4-methylphenyl)-2-phenyl-4H-imidazol-3-ium-5-carboxylic acid
CID 50941791

Frequently Asked Questions

What is the IUPAC name of 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate?
The IUPAC name of 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate (CID 50942077) is 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate.
What is the SMILES notation for 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate?
The canonical SMILES for 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate is CSc1ccc(C2(C(=O)[O-])C(c3ccc(C#Cc4ccccc4)cc3)[N+](Cc3ccccc3)=C(c3ccccc3)N2Cc2ccccc2)cc1.
What is the InChIKey of 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate?
The InChIKey is WLJCGVRRJPGIGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H36N2O2S/c1-50-41-30-28-40(29-31-41)45(44(48)49)42(38-26-24-35(25-27-38)23-22-34-14-6-2-7-15-34)46(32-36-16-8-3-9-17-36)43(39-20-12-5-13-21-39)47(45)33-37-18-10-4-11-19-37/h2-21,24-31,42H,32-33H2,1H3.
What are the key properties of 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate?
1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate has a molecular weight of 668.86 g/mol, XLogP of 7.67, 9 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dibenzyl-5-(4-methylsulfanylphenyl)-2-phenyl-4-[4-(2-phenylethynyl)phenyl]-4H-imidazol-3-ium-5-carboxylate is sourced from PubChem (CID 50942077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).