2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite

C180H152N33O36S9-3 — CID 160606504

IUPAC2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite
SMILESCCCCC(CC)CCc1nc2ccccc2[nH]1.CCCCC(CC)CCc1nc2ccccc2o1.CCc1nc2ccccc2[nH]1.CCc1nc2ccccc2o1.Cc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc([N+](=O)[O-])cc5[nH]4)cc3)[nH]c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)oc2c1.O=C(O)c1cc(-c2nc3ccccc3[nH]2)ccc1-c1nc2ccccc2[nH]1.O=S(=O)(O)c1cc(-c2nc3ccccc3[nH]2)ccc1-c1nc2ccccc2[nH]1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3-c3nc4ccc(OS(=O)[O-])cc4[nH]3)[nH]c2c1.O=[N+]([O-])c1cc(-c2nc3ccc(OS(=O)[O-])cc3[nH]2)ccc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C27H18N6O9S3.C21H15N5O8S2.C21H14N4O2.C21H15N3O4S.C20H13N5O8S2.C20H14N4O3S.C16H24N2.C16H23NO.C9H10N2.C9H9NO/c34-43(35)41-14-2-6-19-22(10-14)32-26(29-19)17-5-1-13(25-28-21-8-4-16(45(38,39)40)12-24(21)31-25)9-18(17)27-30-20-7-3-15(42-44(36)37)11-23(20)33-27;1-10-6-14-18(16(7-10)35(29,30)31)24-20(22-14)11-2-4-12(5-3-11)21-23-15-8-13(26(27)28)9-17(19(15)25-21)36(32,33)34;26-21(27)14-11-12(19-22-15-5-1-2-6-16(15)23-19)9-10-13(14)20-24-17-7-3-4-8-18(17)25-20;1-12-2-8-17-19(10-12)28-21(24-17)14-5-3-13(4-6-14)20-22-16-9-7-15(29(25,26)27)11-18(16)23-20;26-25(27)18-7-10(19-21-14-5-2-11(33-34(28)29)8-16(14)23-19)1-4-13(18)20-22-15-6-3-12(35(30,31)32)9-17(15)24-20;25-28(26,27)18-11-12(19-21-14-5-1-2-6-15(14)22-19)9-10-13(18)20-23-16-7-3-4-8-17(16)24-20;2*1-3-5-8-13(4-2)11-12-16-17-14-9-6-7-10-15(14)18-16;2*1-2-9-10-7-5-3-4-6-8(7)11-9/h1-12H,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39,40);2-9H,1H3,(H,22,24)(H,23,25)(H,29,30,31)(H,32,33,34);1-11H,(H,22,23)(H,24,25)(H,26,27);2-11H,1H3,(H,22,23)(H,25,26,27);1-9H,(H,21,23)(H,22,24)(H,28,29)(H,30,31,32);1-11H,(H,21,22)(H,23,24)(H,25,26,27);6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,17,18);6-7,9-10,13H,3-5,8,11-12H2,1-2H3;3-6H,2H2,1H3,(H,10,11);3-6H,2H2,1H3/p-3
InChIKeyLKTPPDUAVDVLBG-UHFFFAOYSA-K
MW3641.99 g/mol
LogP37.78
Rot. Bonds44

About 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite

2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite (PubChem CID 160606504) has the molecular formula C180H152N33O36S9-3 and a molecular weight of 3641.99 g/mol. Its IUPAC name is 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite.

Molecular Properties

Compound Name2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite
PubChem CID160606504
Molecular FormulaC180H152N33O36S9-3
Molecular Weight3641.99 g/mol
Exact Mass3638.86
IUPAC Name2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite
SMILESCCCCC(CC)CCc1nc2ccccc2[nH]1.CCCCC(CC)CCc1nc2ccccc2o1.CCc1nc2ccccc2[nH]1.CCc1nc2ccccc2o1.Cc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc([N+](=O)[O-])cc5[nH]4)cc3)[nH]c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)oc2c1.O=C(O)c1cc(-c2nc3ccccc3[nH]2)ccc1-c1nc2ccccc2[nH]1.O=S(=O)(O)c1cc(-c2nc3ccccc3[nH]2)ccc1-c1nc2ccccc2[nH]1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3-c3nc4ccc(OS(=O)[O-])cc4[nH]3)[nH]c2c1.O=[N+]([O-])c1cc(-c2nc3ccc(OS(=O)[O-])cc3[nH]2)ccc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1
InChIInChI=1S/C27H18N6O9S3.C21H15N5O8S2.C21H14N4O2.C21H15N3O4S.C20H13N5O8S2.C20H14N4O3S.C16H24N2.C16H23NO.C9H10N2.C9H9NO/c34-43(35)41-14-2-6-19-22(10-14)32-26(29-19)17-5-1-13(25-28-21-8-4-16(45(38,39)40)12-24(21)31-25)9-18(17)27-30-20-7-3-15(42-44(36)37)11-23(20)33-27;1-10-6-14-18(16(7-10)35(29,30)31)24-20(22-14)11-2-4-12(5-3-11)21-23-15-8-13(26(27)28)9-17(19(15)25-21)36(32,33)34;26-21(27)14-11-12(19-22-15-5-1-2-6-16(15)23-19)9-10-13(14)20-24-17-7-3-4-8-18(17)25-20;1-12-2-8-17-19(10-12)28-21(24-17)14-5-3-13(4-6-14)20-22-16-9-7-15(29(25,26)27)11-18(16)23-20;26-25(27)18-7-10(19-21-14-5-2-11(33-34(28)29)8-16(14)23-19)1-4-13(18)20-22-15-6-3-12(35(30,31)32)9-17(15)24-20;25-28(26,27)18-11-12(19-21-14-5-1-2-6-15(14)22-19)9-10-13(18)20-23-16-7-3-4-8-17(16)24-20;2*1-3-5-8-13(4-2)11-12-16-17-14-9-6-7-10-15(14)18-16;2*1-2-9-10-7-5-3-4-6-8(7)11-9/h1-12H,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39,40);2-9H,1H3,(H,22,24)(H,23,25)(H,29,30,31)(H,32,33,34);1-11H,(H,22,23)(H,24,25)(H,26,27);2-11H,1H3,(H,22,23)(H,25,26,27);1-9H,(H,21,23)(H,22,24)(H,28,29)(H,30,31,32);1-11H,(H,21,22)(H,23,24)(H,25,26,27);6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,17,18);6-7,9-10,13H,3-5,8,11-12H2,1-2H3;3-6H,2H2,1H3,(H,10,11);3-6H,2H2,1H3/p-3
InChIKeyLKTPPDUAVDVLBG-UHFFFAOYSA-K
XLogP37.78
TPSA1077.49 Ų
H-Bond Donors21
H-Bond Acceptors46
Rotatable Bonds44
Heavy Atoms258
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5003641.99
LogP ≤ 537.78
H-Bond Donors ≤ 521
H-Bond Acceptors ≤ 1046

Analyze 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite with MolForge

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Related Compounds

2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;[2-[2-(6-methyl-1H-benzimidazol-2-yl)-5-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite
CID 157121394
3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazole-5-sulfonic acid;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid
CID 158627846
2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite
CID 160575786
2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2,5-bis(1H-benzimidazol-2-yl)-4-(dihydroxymethyl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite
CID 161527295
2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;[2-[2-(6-methyl-1H-benzimidazol-2-yl)-5-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite
CID 161673468
2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-[3,4-bis(6-methyl-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1H-benzimidazol-2-yl)-2-nitrophenyl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid
CID 161725941
[3-benzyl-2-[5-(1-benzyl-6-methylbenzimidazol-2-yl)furan-2-yl]benzimidazol-5-yl] sulfite;[3-benzyl-2-[4-(1-benzyl-6-sulfobenzimidazol-2-yl)phenyl]benzimidazol-5-yl] sulfite;2-[5-(6-methyl-1H-benzimidazol-2-yl)furan-2-yl]-3H-benzimidazole-5-sulfonic acid;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-1H-indole-6-sulfonic acid
CID 161747789

Frequently Asked Questions

What is the IUPAC name of 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite?
The IUPAC name of 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite (CID 160606504) is 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite.
What is the SMILES notation for 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite?
The canonical SMILES for 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite is CCCCC(CC)CCc1nc2ccccc2[nH]1.CCCCC(CC)CCc1nc2ccccc2o1.CCc1nc2ccccc2[nH]1.CCc1nc2ccccc2o1.Cc1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cc([N+](=O)[O-])cc5[nH]4)cc3)[nH]c2c1.Cc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3)oc2c1.O=C(O)c1cc(-c2nc3ccccc3[nH]2)ccc1-c1nc2ccccc2[nH]1.O=S(=O)(O)c1cc(-c2nc3ccccc3[nH]2)ccc1-c1nc2ccccc2[nH]1.O=S([O-])Oc1ccc2nc(-c3ccc(-c4nc5ccc(S(=O)(=O)O)cc5[nH]4)cc3-c3nc4ccc(OS(=O)[O-])cc4[nH]3)[nH]c2c1.O=[N+]([O-])c1cc(-c2nc3ccc(OS(=O)[O-])cc3[nH]2)ccc1-c1nc2ccc(S(=O)(=O)O)cc2[nH]1.
What is the InChIKey of 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite?
The InChIKey is LKTPPDUAVDVLBG-UHFFFAOYSA-K. The full InChI is InChI=1S/C27H18N6O9S3.C21H15N5O8S2.C21H14N4O2.C21H15N3O4S.C20H13N5O8S2.C20H14N4O3S.C16H24N2.C16H23NO.C9H10N2.C9H9NO/c34-43(35)41-14-2-6-19-22(10-14)32-26(29-19)17-5-1-13(25-28-21-8-4-16(45(38,39)40)12-24(21)31-25)9-18(17)27-30-20-7-3-15(42-44(36)37)11-23(20)33-27;1-10-6-14-18(16(7-10)35(29,30)31)24-20(22-14)11-2-4-12(5-3-11)21-23-15-8-13(26(27)28)9-17(19(15)25-21)36(32,33)34;26-21(27)14-11-12(19-22-15-5-1-2-6-16(15)23-19)9-10-13(14)20-24-17-7-3-4-8-18(17)25-20;1-12-2-8-17-19(10-12)28-21(24-17)14-5-3-13(4-6-14)20-22-16-9-7-15(29(25,26)27)11-18(16)23-20;26-25(27)18-7-10(19-21-14-5-2-11(33-34(28)29)8-16(14)23-19)1-4-13(18)20-22-15-6-3-12(35(30,31)32)9-17(15)24-20;25-28(26,27)18-11-12(19-21-14-5-1-2-6-15(14)22-19)9-10-13(18)20-23-16-7-3-4-8-17(16)24-20;2*1-3-5-8-13(4-2)11-12-16-17-14-9-6-7-10-15(14)18-16;2*1-2-9-10-7-5-3-4-6-8(7)11-9/h1-12H,(H,28,31)(H,29,32)(H,30,33)(H,34,35)(H,36,37)(H,38,39,40);2-9H,1H3,(H,22,24)(H,23,25)(H,29,30,31)(H,32,33,34);1-11H,(H,22,23)(H,24,25)(H,26,27);2-11H,1H3,(H,22,23)(H,25,26,27);1-9H,(H,21,23)(H,22,24)(H,28,29)(H,30,31,32);1-11H,(H,21,22)(H,23,24)(H,25,26,27);6-7,9-10,13H,3-5,8,11-12H2,1-2H3,(H,17,18);6-7,9-10,13H,3-5,8,11-12H2,1-2H3;3-6H,2H2,1H3,(H,10,11);3-6H,2H2,1H3/p-3.
What are the key properties of 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite?
2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite has a molecular weight of 3641.99 g/mol, XLogP of 37.78, 44 rotatable bonds, 21 hydrogen bond donors, and 46 hydrogen bond acceptors.
Where does this data come from?
All data for 2,5-bis(1H-benzimidazol-2-yl)benzenesulfonic acid;2,5-bis(1H-benzimidazol-2-yl)benzoic acid;2-ethyl-1H-benzimidazole;2-ethyl-1,3-benzoxazole;2-(3-ethylheptyl)-1H-benzimidazole;2-(3-ethylheptyl)-1,3-benzoxazole;2-[4-(6-methyl-1,3-benzoxazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;6-methyl-2-[4-(6-nitro-4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4-sulfonic acid;[2-[3-nitro-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite;[2-[2-(6-sulfinatooxy-1H-benzimidazol-2-yl)-4-(6-sulfo-1H-benzimidazol-2-yl)phenyl]-3H-benzimidazol-5-yl] sulfite is sourced from PubChem (CID 160606504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).