1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole

C28H26N4S2 — CID 1252505

IUPAC1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole
SMILESc1ccc(Cn2ccnc2SCc2ccc(CSc3nccn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H26N4S2/c1-3-7-23(8-4-1)19-31-17-15-29-27(31)33-21-25-11-13-26(14-12-25)22-34-28-30-16-18-32(28)20-24-9-5-2-6-10-24/h1-18H,19-22H2
InChIKeyBKQXSSBIMJCAJV-UHFFFAOYSA-N
MW482.68 g/mol
LogP6.76
Rot. Bonds10

About 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole

1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole (PubChem CID 1252505) has the molecular formula C28H26N4S2 and a molecular weight of 482.68 g/mol. Its IUPAC name is 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole.

Molecular Properties

Compound Name1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole
PubChem CID1252505
Molecular FormulaC28H26N4S2
Molecular Weight482.68 g/mol
Exact Mass482.16
IUPAC Name1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole
SMILESc1ccc(Cn2ccnc2SCc2ccc(CSc3nccn3Cc3ccccc3)cc2)cc1
InChIInChI=1S/C28H26N4S2/c1-3-7-23(8-4-1)19-31-17-15-29-27(31)33-21-25-11-13-26(14-12-25)22-34-28-30-16-18-32(28)20-24-9-5-2-6-10-24/h1-18H,19-22H2
InChIKeyBKQXSSBIMJCAJV-UHFFFAOYSA-N
XLogP6.76
TPSA35.64 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500482.68
LogP ≤ 56.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole?
The IUPAC name of 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole (CID 1252505) is 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole.
What is the SMILES notation for 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole?
The canonical SMILES for 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole is c1ccc(Cn2ccnc2SCc2ccc(CSc3nccn3Cc3ccccc3)cc2)cc1.
What is the InChIKey of 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole?
The InChIKey is BKQXSSBIMJCAJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H26N4S2/c1-3-7-23(8-4-1)19-31-17-15-29-27(31)33-21-25-11-13-26(14-12-25)22-34-28-30-16-18-32(28)20-24-9-5-2-6-10-24/h1-18H,19-22H2.
What are the key properties of 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole?
1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole has a molecular weight of 482.68 g/mol, XLogP of 6.76, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzyl-2-[[4-[(1-benzylimidazol-2-yl)sulfanylmethyl]phenyl]methylsulfanyl]imidazole is sourced from PubChem (CID 1252505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).