2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole

C53H34N10O3 — CID 157155961

IUPAC2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
SMILESc1cc(-c2nc3ccc(-c4ccc5nc(-c6ccc7c(c6)OCO7)[nH]c5c4)cc3[nH]2)ccn1.c1ccc2oc(-c3nc4ccc(-c5ccc6nc(-c7ccncc7)[nH]c6c5)cc4[nH]3)cc2c1
InChIInChI=1S/C27H17N5O.C26H17N5O2/c1-2-4-24-19(3-1)15-25(33-24)27-30-21-8-6-18(14-23(21)32-27)17-5-7-20-22(13-17)31-26(29-20)16-9-11-28-12-10-16;1-4-19-21(30-25(28-19)15-7-9-27-10-8-15)11-16(1)17-2-5-20-22(12-17)31-26(29-20)18-3-6-23-24(13-18)33-14-32-23/h1-15H,(H,29,31)(H,30,32);1-13H,14H2,(H,28,30)(H,29,31)
InChIKeyALUQNGFCVPSPMF-UHFFFAOYSA-N
MW858.92 g/mol
LogP12.15
Rot. Bonds6

About 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole

2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole (PubChem CID 157155961) has the molecular formula C53H34N10O3 and a molecular weight of 858.92 g/mol. Its IUPAC name is 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole.

Molecular Properties

Compound Name2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
PubChem CID157155961
Molecular FormulaC53H34N10O3
Molecular Weight858.92 g/mol
Exact Mass858.28
IUPAC Name2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
SMILESc1cc(-c2nc3ccc(-c4ccc5nc(-c6ccc7c(c6)OCO7)[nH]c5c4)cc3[nH]2)ccn1.c1ccc2oc(-c3nc4ccc(-c5ccc6nc(-c7ccncc7)[nH]c6c5)cc4[nH]3)cc2c1
InChIInChI=1S/C27H17N5O.C26H17N5O2/c1-2-4-24-19(3-1)15-25(33-24)27-30-21-8-6-18(14-23(21)32-27)17-5-7-20-22(13-17)31-26(29-20)16-9-11-28-12-10-16;1-4-19-21(30-25(28-19)15-7-9-27-10-8-15)11-16(1)17-2-5-20-22(12-17)31-26(29-20)18-3-6-23-24(13-18)33-14-32-23/h1-15H,(H,29,31)(H,30,32);1-13H,14H2,(H,28,30)(H,29,31)
InChIKeyALUQNGFCVPSPMF-UHFFFAOYSA-N
XLogP12.15
TPSA172.10 Ų
H-Bond Donors4
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms66
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500858.92
LogP ≤ 512.15
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 109

Analyze 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole with MolForge

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Related Compounds

2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 155521630
N'-propan-2-yl-2-[5-[[4-[[4-[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide;dihydrochloride
CID 155567992
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-[[4-[[4-[4-[[1-[[5-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole;dihydrochloride
CID 155568584
2-[5-[[4-[[4-[4-[[1-[[5-(1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole
CID 155545738
3-(1-benzofuran-5-yl)-5-(3,4-diethoxyphenyl)-1,2,4-oxadiazole;3-(1-benzofuran-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole;5-(3,4-diethoxyphenyl)-3-(2-methyl-3H-benzimidazol-5-yl)-1,2,4-oxadiazole;3-(3,4-diethoxyphenyl)-5-pyridin-4-yl-1,2,4-oxadiazole;3-(2-methyl-3H-benzimidazol-5-yl)-5-[4-phenyl-5-(trifluoromethyl)furan-2-yl]-1,2,4-oxadiazole
CID 161957549
2-[5-[[4-[[4-[4-[[1-[[5-(6-carbamimidoyl-1H-benzimidazol-2-yl)furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 155521631
N'-propan-2-yl-2-[5-[[4-[[4-[4-[[1-[[5-[6-(N'-propan-2-ylcarbamimidoyl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-3H-benzimidazole-5-carboximidamide
CID 155567993
6-(4,5-dihydro-1H-imidazol-2-yl)-2-[5-[[4-[[4-[4-[[1-[[5-[6-(4,5-dihydro-1H-imidazol-2-yl)-1H-benzimidazol-2-yl]furan-2-yl]methyl]triazol-4-yl]methoxy]phenyl]phenoxy]methyl]triazol-1-yl]methyl]furan-2-yl]-1H-benzimidazole
CID 155568585
2-[4-(1,3-benzodioxol-5-yl)-2-[1-(furan-2-ylmethyl)piperidin-4-yl]-1H-imidazol-5-yl]pyridine
CID 11683363
2-(1,3-benzodioxol-5-ylmethyl)-6-(1-benzofuran-2-yl)-1H-imidazo[4,5-b]pyridine
CID 23025742
2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole
CID 54756463
methyl N-[(2S)-1-[(2S)-2-[5-[7-[2-[(2S)-1-[(2S)-2-(methoxycarbonylamino)-3-methylbutanoyl]pyrrolidin-2-yl]-3H-benzimidazol-5-yl]dibenzofuran-3-yl]-1H-imidazol-2-yl]pyrrolidin-1-yl]-3-methyl-1-oxobutan-2-yl]carbamate
CID 59610160

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole?
The IUPAC name of 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole (CID 157155961) is 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole.
What is the SMILES notation for 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole?
The canonical SMILES for 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole is c1cc(-c2nc3ccc(-c4ccc5nc(-c6ccc7c(c6)OCO7)[nH]c5c4)cc3[nH]2)ccn1.c1ccc2oc(-c3nc4ccc(-c5ccc6nc(-c7ccncc7)[nH]c6c5)cc4[nH]3)cc2c1.
What is the InChIKey of 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole?
The InChIKey is ALUQNGFCVPSPMF-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H17N5O.C26H17N5O2/c1-2-4-24-19(3-1)15-25(33-24)27-30-21-8-6-18(14-23(21)32-27)17-5-7-20-22(13-17)31-26(29-20)16-9-11-28-12-10-16;1-4-19-21(30-25(28-19)15-7-9-27-10-8-15)11-16(1)17-2-5-20-22(12-17)31-26(29-20)18-3-6-23-24(13-18)33-14-32-23/h1-15H,(H,29,31)(H,30,32);1-13H,14H2,(H,28,30)(H,29,31).
What are the key properties of 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole?
2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole has a molecular weight of 858.92 g/mol, XLogP of 12.15, 6 rotatable bonds, 4 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzodioxol-5-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole;2-(1-benzofuran-2-yl)-6-(2-pyridin-4-yl-3H-benzimidazol-5-yl)-1H-benzimidazole is sourced from PubChem (CID 157155961), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).