bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride

C52H54Cl2N8 — CID 67107288

IUPACbis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride
SMILESC1=CN(c2cccc(N3C=CN(Cc4ccccc4)C3)c2)CN1Cc1ccccc1.C1=CN(c2cccc(N3C=CN(Cc4ccccc4)C3)c2)CN1Cc1ccccc1.Cl.Cl
InChIInChI=1S/2C26H26N4.2ClH/c2*1-3-8-23(9-4-1)19-27-14-16-29(21-27)25-12-7-13-26(18-25)30-17-15-28(22-30)20-24-10-5-2-6-11-24;;/h2*1-18H,19-22H2;2*1H
InChIKeyDTFXEDDZIKHYAF-UHFFFAOYSA-N
MW861.97 g/mol
LogP11.22
Rot. Bonds12

About bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride

bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride (PubChem CID 67107288) has the molecular formula C52H54Cl2N8 and a molecular weight of 861.97 g/mol. Its IUPAC name is bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride.

Molecular Properties

Compound Namebis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride
PubChem CID67107288
Molecular FormulaC52H54Cl2N8
Molecular Weight861.97 g/mol
Exact Mass860.38
IUPAC Namebis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride
SMILESC1=CN(c2cccc(N3C=CN(Cc4ccccc4)C3)c2)CN1Cc1ccccc1.C1=CN(c2cccc(N3C=CN(Cc4ccccc4)C3)c2)CN1Cc1ccccc1.Cl.Cl
InChIInChI=1S/2C26H26N4.2ClH/c2*1-3-8-23(9-4-1)19-27-14-16-29(21-27)25-12-7-13-26(18-25)30-17-15-28(22-30)20-24-10-5-2-6-11-24;;/h2*1-18H,19-22H2;2*1H
InChIKeyDTFXEDDZIKHYAF-UHFFFAOYSA-N
XLogP11.22
TPSA25.92 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds12
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.97
LogP ≤ 511.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride?
The IUPAC name of bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride (CID 67107288) is bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride.
What is the SMILES notation for bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride?
The canonical SMILES for bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride is C1=CN(c2cccc(N3C=CN(Cc4ccccc4)C3)c2)CN1Cc1ccccc1.C1=CN(c2cccc(N3C=CN(Cc4ccccc4)C3)c2)CN1Cc1ccccc1.Cl.Cl.
What is the InChIKey of bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride?
The InChIKey is DTFXEDDZIKHYAF-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H26N4.2ClH/c2*1-3-8-23(9-4-1)19-27-14-16-29(21-27)25-12-7-13-26(18-25)30-17-15-28(22-30)20-24-10-5-2-6-11-24;;/h2*1-18H,19-22H2;2*1H.
What are the key properties of bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride?
bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride has a molecular weight of 861.97 g/mol, XLogP of 11.22, 12 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-benzyl-3-[3-(3-benzyl-2H-imidazol-1-yl)phenyl]-2H-imidazole);dihydrochloride is sourced from PubChem (CID 67107288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).