6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole

C36H34N8+2 — CID 91898938

IUPAC6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole
SMILESc1ccc(C2C(c3nc4ccc(C5=[NH+]CCN5)cc4[nH]3)C(c3ccccc3)C2c2nc3ccc(C4=[NH+]CCN4)cc3[nH]2)cc1
InChIInChI=1S/C36H32N8/c1-3-7-21(8-4-1)29-31(35-41-25-13-11-23(19-27(25)43-35)33-37-15-16-38-33)30(22-9-5-2-6-10-22)32(29)36-42-26-14-12-24(20-28(26)44-36)34-39-17-18-40-34/h1-14,19-20,29-32H,15-18H2,(H,37,38)(H,39,40)(H,41,43)(H,42,44)/p+2
InChIKeyYNBXXLQIZZMJFA-UHFFFAOYSA-P
MW578.72 g/mol
LogP1.75
Rot. Bonds6

About 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole

6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole (PubChem CID 91898938) has the molecular formula C36H34N8+2 and a molecular weight of 578.72 g/mol. Its IUPAC name is 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole.

Molecular Properties

Compound Name6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole
PubChem CID91898938
Molecular FormulaC36H34N8+2
Molecular Weight578.72 g/mol
Exact Mass578.29
IUPAC Name6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole
SMILESc1ccc(C2C(c3nc4ccc(C5=[NH+]CCN5)cc4[nH]3)C(c3ccccc3)C2c2nc3ccc(C4=[NH+]CCN4)cc3[nH]2)cc1
InChIInChI=1S/C36H32N8/c1-3-7-21(8-4-1)29-31(35-41-25-13-11-23(19-27(25)43-35)33-37-15-16-38-33)30(22-9-5-2-6-10-22)32(29)36-42-26-14-12-24(20-28(26)44-36)34-39-17-18-40-34/h1-14,19-20,29-32H,15-18H2,(H,37,38)(H,39,40)(H,41,43)(H,42,44)/p+2
InChIKeyYNBXXLQIZZMJFA-UHFFFAOYSA-P
XLogP1.75
TPSA109.36 Ų
H-Bond Donors6
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.72
LogP ≤ 51.75
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 104

Analyze 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole?
The IUPAC name of 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole (CID 91898938) is 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole.
What is the SMILES notation for 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole?
The canonical SMILES for 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole is c1ccc(C2C(c3nc4ccc(C5=[NH+]CCN5)cc4[nH]3)C(c3ccccc3)C2c2nc3ccc(C4=[NH+]CCN4)cc3[nH]2)cc1.
What is the InChIKey of 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole?
The InChIKey is YNBXXLQIZZMJFA-UHFFFAOYSA-P. The full InChI is InChI=1S/C36H32N8/c1-3-7-21(8-4-1)29-31(35-41-25-13-11-23(19-27(25)43-35)33-37-15-16-38-33)30(22-9-5-2-6-10-22)32(29)36-42-26-14-12-24(20-28(26)44-36)34-39-17-18-40-34/h1-14,19-20,29-32H,15-18H2,(H,37,38)(H,39,40)(H,41,43)(H,42,44)/p+2.
What are the key properties of 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole?
6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole has a molecular weight of 578.72 g/mol, XLogP of 1.75, 6 rotatable bonds, 6 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-2-[3-[6-(4,5-dihydro-1H-imidazol-3-ium-2-yl)-1H-benzimidazol-2-yl]-2,4-diphenylcyclobutyl]-1H-benzimidazole is sourced from PubChem (CID 91898938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).