4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole

C35H22N2S — CID 4128398

IUPAC4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole
SMILESC(#Cc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c(-c3ccccc3)[nH]2)cc1)c1ccccc1
InChIInChI=1S/C35H22N2S/c1-3-9-24(10-4-1)15-16-25-17-19-27(20-18-25)35-36-33(26-11-5-2-6-12-26)34(37-35)28-21-22-30-29-13-7-8-14-31(29)38-32(30)23-28/h1-14,17-23H,(H,36,37)
InChIKeyRUXUKPATMHFKQY-UHFFFAOYSA-N
MW502.64 g/mol
LogP9.18
Rot. Bonds3

About 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole

4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole (PubChem CID 4128398) has the molecular formula C35H22N2S and a molecular weight of 502.64 g/mol. Its IUPAC name is 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole.

Molecular Properties

Compound Name4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole
PubChem CID4128398
Molecular FormulaC35H22N2S
Molecular Weight502.64 g/mol
Exact Mass502.15
IUPAC Name4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole
SMILESC(#Cc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c(-c3ccccc3)[nH]2)cc1)c1ccccc1
InChIInChI=1S/C35H22N2S/c1-3-9-24(10-4-1)15-16-25-17-19-27(20-18-25)35-36-33(26-11-5-2-6-12-26)34(37-35)28-21-22-30-29-13-7-8-14-31(29)38-32(30)23-28/h1-14,17-23H,(H,36,37)
InChIKeyRUXUKPATMHFKQY-UHFFFAOYSA-N
XLogP9.18
TPSA28.68 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500502.64
LogP ≤ 59.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imidazole_A(19)', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-dibenzothiophen-3-yl-2,5-diphenyl-1H-imidazole
CID 3913842
5-[4-[4-(2,4-diphenyl-1H-imidazol-5-yl)phenyl]phenyl]-2,4-diphenyl-1H-imidazole
CID 3106607
4-(3-chlorophenyl)-5-phenyl-2-[3-(2-phenylethynyl)phenyl]-1H-imidazole
CID 42536097
2-[4-[2-(2-methylphenyl)ethynyl]phenyl]-4,5-diphenyl-1H-imidazole
CID 177421589
2-[4-[6-[3-[4-[4,5-bis(4-methylphenyl)-1H-imidazol-2-yl]phenyl]-2-methyl-1-benzothiophen-6-yl]anthracen-2-yl]phenyl]-4,5-diphenyl-1H-imidazole
CID 59012346
(4-fluorophenyl)-[4-[4-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazol-5-yl]phenyl]methanone
CID 22310518
2-[7-(2-dibenzothiophen-3-ylphenyl)dibenzothiophen-3-yl]-4,6-diphenyl-1,3,5-triazine
CID 170192093
2-(2-dibenzothiophen-3-ylphenyl)-4-[2-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-6-phenyl-1,3,5-triazine
CID 146251324
2-dibenzothiophen-2-yl-4-[7-(4,6-diphenyl-1,3,5-triazin-2-yl)dibenzothiophen-2-yl]-6-phenyl-1,3,5-triazine
CID 155050112
2-dibenzothiophen-3-yl-4-[3-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazine
CID 138654698
2,4-di(dibenzothiophen-3-yl)-6-(3-phenylphenyl)-1,3,5-triazine
CID 138613779
2-(4-methylphenyl)-4-naphthalen-2-yl-5-phenyl-1H-imidazole;hydrochloride
CID 146051305

Frequently Asked Questions

What is the IUPAC name of 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole?
The IUPAC name of 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole (CID 4128398) is 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole.
What is the SMILES notation for 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole?
The canonical SMILES for 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole is C(#Cc1ccc(-c2nc(-c3ccc4c(c3)sc3ccccc34)c(-c3ccccc3)[nH]2)cc1)c1ccccc1.
What is the InChIKey of 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole?
The InChIKey is RUXUKPATMHFKQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22N2S/c1-3-9-24(10-4-1)15-16-25-17-19-27(20-18-25)35-36-33(26-11-5-2-6-12-26)34(37-35)28-21-22-30-29-13-7-8-14-31(29)38-32(30)23-28/h1-14,17-23H,(H,36,37).
What are the key properties of 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole?
4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole has a molecular weight of 502.64 g/mol, XLogP of 9.18, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-dibenzothiophen-3-yl-5-phenyl-2-[4-(2-phenylethynyl)phenyl]-1H-imidazole is sourced from PubChem (CID 4128398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).