2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole

C26H30N4S — CID 23175748

IUPAC2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESCCc1nccn1CCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C26H30N4S/c1-2-23-27-17-19-30(23)18-11-3-4-12-20-31-26-28-24(21-13-7-5-8-14-21)25(29-26)22-15-9-6-10-16-22/h5-10,13-17,19H,2-4,11-12,18,20H2,1H3,(H,28,29)
InChIKeyGIGIMVRJZYMPBJ-UHFFFAOYSA-N
MW430.62 g/mol
LogP6.86
Rot. Bonds11

About 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole

2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole (PubChem CID 23175748) has the molecular formula C26H30N4S and a molecular weight of 430.62 g/mol. Its IUPAC name is 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole.

Molecular Properties

Compound Name2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole
PubChem CID23175748
Molecular FormulaC26H30N4S
Molecular Weight430.62 g/mol
Exact Mass430.22
IUPAC Name2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole
SMILESCCc1nccn1CCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1
InChIInChI=1S/C26H30N4S/c1-2-23-27-17-19-30(23)18-11-3-4-12-20-31-26-28-24(21-13-7-5-8-14-21)25(29-26)22-15-9-6-10-16-22/h5-10,13-17,19H,2-4,11-12,18,20H2,1H3,(H,28,29)
InChIKeyGIGIMVRJZYMPBJ-UHFFFAOYSA-N
XLogP6.86
TPSA46.50 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500430.62
LogP ≤ 56.86
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole?
The IUPAC name of 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole (CID 23175748) is 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole.
What is the SMILES notation for 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole?
The canonical SMILES for 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole is CCc1nccn1CCCCCCSc1nc(-c2ccccc2)c(-c2ccccc2)[nH]1.
What is the InChIKey of 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole?
The InChIKey is GIGIMVRJZYMPBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H30N4S/c1-2-23-27-17-19-30(23)18-11-3-4-12-20-31-26-28-24(21-13-7-5-8-14-21)25(29-26)22-15-9-6-10-16-22/h5-10,13-17,19H,2-4,11-12,18,20H2,1H3,(H,28,29).
What are the key properties of 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole?
2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole has a molecular weight of 430.62 g/mol, XLogP of 6.86, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[6-(2-ethylimidazol-1-yl)hexylsulfanyl]-4,5-diphenyl-1H-imidazole is sourced from PubChem (CID 23175748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).