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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole

C32H30N8O2+2 — CID 91898944

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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole
SMILESc1coc(C2C(c3nc4ccc(C5=[NH+]CCN5)cc4[nH]3)C(c3ccco3)C2c2nc3ccc(C4=[NH+]CCN4)cc3[nH]2)c1
InChIInChI=1S/C32H28N8O2/c1-3-23(41-13-1)25-27(31-37-19-7-5-17(15-21(19)39-31)29-33-9-10-34-29)26(24-4-2-14-42-24)28(25)32-38-20-8-6-18(16-22(20)40-32)30-35-11-12-36-30/h1-8,13-16,25-28H,9-12H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)/p+2
InChIKeyNZJDYRBRFUNZEJ-UHFFFAOYSA-P
MW558.65 g/mol
LogP0.93
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-bis(furan-2-yl)cyclobutyl]-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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole (PubChem CID 91898944) has the molecular formula C32H30N8O2+2 and a molecular weight of 558.65 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-bis(furan-2-yl)cyclobutyl]-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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole
PubChem CID91898944
Molecular FormulaC32H30N8O2+2
Molecular Weight558.65 g/mol
Exact Mass558.25
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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole
SMILESc1coc(C2C(c3nc4ccc(C5=[NH+]CCN5)cc4[nH]3)C(c3ccco3)C2c2nc3ccc(C4=[NH+]CCN4)cc3[nH]2)c1
InChIInChI=1S/C32H28N8O2/c1-3-23(41-13-1)25-27(31-37-19-7-5-17(15-21(19)39-31)29-33-9-10-34-29)26(24-4-2-14-42-24)28(25)32-38-20-8-6-18(16-22(20)40-32)30-35-11-12-36-30/h1-8,13-16,25-28H,9-12H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)/p+2
InChIKeyNZJDYRBRFUNZEJ-UHFFFAOYSA-P
XLogP0.93
TPSA135.64 Ų
H-Bond Donors6
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500558.65
LogP ≤ 50.93
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 106

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-bis(furan-2-yl)cyclobutyl]-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-bis(furan-2-yl)cyclobutyl]-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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole (CID 91898944) 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-bis(furan-2-yl)cyclobutyl]-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-bis(furan-2-yl)cyclobutyl]-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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole is c1coc(C2C(c3nc4ccc(C5=[NH+]CCN5)cc4[nH]3)C(c3ccco3)C2c2nc3ccc(C4=[NH+]CCN4)cc3[nH]2)c1.
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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole?
The InChIKey is NZJDYRBRFUNZEJ-UHFFFAOYSA-P. The full InChI is InChI=1S/C32H28N8O2/c1-3-23(41-13-1)25-27(31-37-19-7-5-17(15-21(19)39-31)29-33-9-10-34-29)26(24-4-2-14-42-24)28(25)32-38-20-8-6-18(16-22(20)40-32)30-35-11-12-36-30/h1-8,13-16,25-28H,9-12H2,(H,33,34)(H,35,36)(H,37,39)(H,38,40)/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-bis(furan-2-yl)cyclobutyl]-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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole has a molecular weight of 558.65 g/mol, XLogP of 0.93, 6 rotatable bonds, 6 hydrogen bond donors, and 6 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-bis(furan-2-yl)cyclobutyl]-1H-benzimidazole is sourced from PubChem (CID 91898944), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).