2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide)

C176H114N26O76S22 — CID 160748638

About 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide)

2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide) (PubChem CID 160748638) has the molecular formula C176H114N26O76S22 and a molecular weight of 4514.43 g/mol. Its IUPAC name is 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide).

Molecular Properties

• Compound Name: 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide)
• PubChem CID: 160748638
• Molecular Formula: C176H114N26O76S22
• Molecular Weight: 4514.43 g/mol
• Exact Mass: 4509.97
• IUPAC Name: 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide)
• SMILES: O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cccc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cccc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cccc5o4)cc3)oc2c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)oc2c1.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccccc5o4)cc3)oc2c1.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccccc5o4)cc3)oc2c1.O=S(=O)(O)c1ccc2nc(/C=C/c3nc4ccccc4o3)oc2c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)cc3)nc2c1
• InChI: InChI=1S/2C20H14N4O9S3.C20H14N4O3S.C20H14N4.C20H12N2O11S3.C20H12N2O8S2.2C20H12N2O5S.C16H10N2O5S.7O3S/c2*25-34(26,27)12-8-14-18(16(9-12)36(31,32)33)24-20(22-14)11-6-4-10(5-7-11)19-21-13-2-1-3-15(17(13)23-19)35(28,29)30;25-28(26,27)14-9-10-17-18(11-14)24-20(23-17)13-7-5-12(6-8-13)19-21-15-3-1-2-4-16(15)22-19;1-2-6-16-15(5-1)21-19(22-16)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)24-20;23-34(24,25)12-8-14-18(16(9-12)36(29,30)31)22-20(33-14)11-6-4-10(5-7-11)19-21-17-13(32-19)2-1-3-15(17)35(26,27)28;23-31(24,25)13-9-16-18(17(10-13)32(26,27)28)22-20(30-16)12-7-5-11(6-8-12)19-21-14-3-1-2-4-15(14)29-19;2*23-28(24,25)14-9-10-16-18(11-14)27-20(22-16)13-7-5-12(6-8-13)19-21-15-3-1-2-4-17(15)26-19;19-24(20,21)10-5-6-12-14(9-10)23-16(18-12)8-7-15-17-11-3-1-2-4-13(11)22-15;7*1-4(2)3/h2*1-9H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33);1-11H,(H,21,22)(H,23,24)(H,25,26,27);1-12H,(H,21,22)(H,23,24);1-9H,(H,23,24,25)(H,26,27,28)(H,29,30,31);1-10H,(H,23,24,25)(H,26,27,28);2*1-11H,(H,23,24,25);1-9H,(H,19,20,21);;;;;;;/b;;;;;;;;8-7+
• InChIKey: RWNFBLHROPJUPW-HNGALAAHSA-N
• XLogP: 26.12
• TPSA: 1663.76 Ų
• H-Bond Donors: 23
• H-Bond Acceptors: 79
• Rotatable Bonds: 33
• Heavy Atoms: 300
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	4514.43
LogP ≤ 5	26.12
H-Bond Donors ≤ 5	23
H-Bond Acceptors ≤ 10	79

Frequently Asked Questions

What is the IUPAC name of 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide)?

The IUPAC name of 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide) (CID 160748638) is 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide).

What is the SMILES notation for 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide)?

The canonical SMILES for 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide) is O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cccc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cccc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5c(S(=O)(=O)O)cccc5o4)cc3)oc2c1.O=S(=O)(O)c1cc(S(=O)(=O)O)c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)oc2c1.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccccc5[nH]4)cc3)[nH]c2c1.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccccc5o4)cc3)oc2c1.O=S(=O)(O)c1ccc2nc(-c3ccc(-c4nc5ccccc5o4)cc3)oc2c1.O=S(=O)(O)c1ccc2nc(/C=C/c3nc4ccccc4o3)oc2c1.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.c1ccc2[nH]c(-c3ccc(-c4nc5ccccc5[nH]4)cc3)nc2c1.

What is the InChIKey of 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide)?

The InChIKey is RWNFBLHROPJUPW-HNGALAAHSA-N. The full InChI is InChI=1S/2C20H14N4O9S3.C20H14N4O3S.C20H14N4.C20H12N2O11S3.C20H12N2O8S2.2C20H12N2O5S.C16H10N2O5S.7O3S/c2*25-34(26,27)12-8-14-18(16(9-12)36(31,32)33)24-20(22-14)11-6-4-10(5-7-11)19-21-13-2-1-3-15(17(13)23-19)35(28,29)30;25-28(26,27)14-9-10-17-18(11-14)24-20(23-17)13-7-5-12(6-8-13)19-21-15-3-1-2-4-16(15)22-19;1-2-6-16-15(5-1)21-19(22-16)13-9-11-14(12-10-13)20-23-17-7-3-4-8-18(17)24-20;23-34(24,25)12-8-14-18(16(9-12)36(29,30)31)22-20(33-14)11-6-4-10(5-7-11)19-21-17-13(32-19)2-1-3-15(17)35(26,27)28;23-31(24,25)13-9-16-18(17(10-13)32(26,27)28)22-20(30-16)12-7-5-11(6-8-12)19-21-14-3-1-2-4-15(14)29-19;2*23-28(24,25)14-9-10-16-18(11-14)27-20(22-16)13-7-5-12(6-8-13)19-21-15-3-1-2-4-17(15)26-19;19-24(20,21)10-5-6-12-14(9-10)23-16(18-12)8-7-15-17-11-3-1-2-4-13(11)22-15;7*1-4(2)3/h2*1-9H,(H,21,23)(H,22,24)(H,25,26,27)(H,28,29,30)(H,31,32,33);1-11H,(H,21,22)(H,23,24)(H,25,26,27);1-12H,(H,21,22)(H,23,24);1-9H,(H,23,24,25)(H,26,27,28)(H,29,30,31);1-10H,(H,23,24,25)(H,26,27,28);2*1-11H,(H,23,24,25);1-9H,(H,19,20,21);;;;;;;/b;;;;;;;;8-7+;;;;;;;.

What are the key properties of 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide)?

2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide) has a molecular weight of 4514.43 g/mol, XLogP of 26.12, 33 rotatable bonds, 23 hydrogen bond donors, and 79 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-(1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole;2-[4-(1H-benzimidazol-2-yl)phenyl]-3H-benzimidazole-5-sulfonic acid;2-[(E)-2-(1,3-benzoxazol-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonic acid;2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;bis(2-[4-(1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-6-sulfonic acid);bis(2-[4-(4-sulfo-1H-benzimidazol-2-yl)phenyl]-1H-benzimidazole-4,6-disulfonic acid);2-[4-(4-sulfo-1,3-benzoxazol-2-yl)phenyl]-1,3-benzoxazole-4,6-disulfonic acid;heptakis(sulfur trioxide) is sourced from PubChem (CID 160748638), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).