dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide)

C104H63N15Na12O42S12 — CID 159118476

About dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide)

dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide) (PubChem CID 159118476) has the molecular formula C104H63N15Na12O42S12 and a molecular weight of 2855.39 g/mol. Its IUPAC name is dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide).

Molecular Properties

• Compound Name: dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide)
• PubChem CID: 159118476
• Molecular Formula: C104H63N15Na12O42S12
• Molecular Weight: 2855.39 g/mol
• Exact Mass: 2852.87
• IUPAC Name: dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide)
• SMILES: Cc1[c-]cc2oc(C=Cc3nc4cc(C)c(S(=O)(=O)[O-])cc4o3)nc2c1.O=S(=O)([O-])c1ccc2nc(C=Cc3nc4c[c-]ccc4[nH]3)[nH]c2c1.O=S(=O)([O-])c1ccc2oc(-c3ccc(-c4nc5cc[c-]cc5o4)cc3)nc2c1.O=S(=O)([O-])c1ccc2oc(C3=CC=C(c4nc5cc[c-]cc5o4)C3)nc2c1.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.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[c-]1ccccc1C=Cc1[c-]cc(Nc2ncnc(Nc3c[c-]c(C=Cc4[c-]cccc4)cc3)n2)cc1
• InChI: InChI=1S/C31H21N5.C20H11N2O5S.C19H11N2O5S.C18H13N2O5S.C16H11N4O3S.12Na.8O3S/c1-3-7-24(8-4-1)11-13-26-15-19-28(20-16-26)34-30-32-23-33-31(36-30)35-29-21-17-27(18-22-29)14-12-25-9-5-2-6-10-25;23-28(24,25)14-9-10-18-16(11-14)22-20(27-18)13-7-5-12(6-8-13)19-21-15-3-1-2-4-17(15)26-19;22-27(23,24)13-7-8-17-15(10-13)21-19(26-17)12-6-5-11(9-12)18-20-14-3-1-2-4-16(14)25-18;1-10-3-4-14-12(7-10)19-17(24-14)5-6-18-20-13-8-11(2)16(26(21,22)23)9-15(13)25-18;21-24(22,23)10-5-6-13-14(9-10)20-16(19-13)8-7-15-17-11-3-1-2-4-12(11)18-15;;;;;;;;;;;;;8*1-4(2)3/h1-7,9,11-15,17,19-23H,(H2,32,33,34,35,36);1,3-11H,(H,23,24,25);1,3-8,10H,9H2,(H,22,23,24);4-9H,1-2H3,(H,21,22,23);1,3-9H,(H,17,18)(H,19,20)(H,21,22,23);;;;;;;;;;;;;;;;;;;;/q-4;4*-1;12*+1;;;;;;;;/p-4
• InChIKey: CZJOLHGNCWJBAK-UHFFFAOYSA-J
• XLogP: -23.76
• TPSA: 914.75 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 55
• Rotatable Bonds: 20
• Heavy Atoms: 185
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2855.39
LogP ≤ 5	-23.76
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	55

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide)?

The IUPAC name of dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide) (CID 159118476) is dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide).

What is the SMILES notation for dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide)?

The canonical SMILES for dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide) is Cc1[c-]cc2oc(C=Cc3nc4cc(C)c(S(=O)(=O)[O-])cc4o3)nc2c1.O=S(=O)([O-])c1ccc2nc(C=Cc3nc4c[c-]ccc4[nH]3)[nH]c2c1.O=S(=O)([O-])c1ccc2oc(-c3ccc(-c4nc5cc[c-]cc5o4)cc3)nc2c1.O=S(=O)([O-])c1ccc2oc(C3=CC=C(c4nc5cc[c-]cc5o4)C3)nc2c1.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.O=S(=O)=O.[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[Na+].[c-]1ccccc1C=Cc1[c-]cc(Nc2ncnc(Nc3c[c-]c(C=Cc4[c-]cccc4)cc3)n2)cc1.

What is the InChIKey of dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide)?

The InChIKey is CZJOLHGNCWJBAK-UHFFFAOYSA-J. The full InChI is InChI=1S/C31H21N5.C20H11N2O5S.C19H11N2O5S.C18H13N2O5S.C16H11N4O3S.12Na.8O3S/c1-3-7-24(8-4-1)11-13-26-15-19-28(20-16-26)34-30-32-23-33-31(36-30)35-29-21-17-27(18-22-29)14-12-25-9-5-2-6-10-25;23-28(24,25)14-9-10-18-16(11-14)22-20(27-18)13-7-5-12(6-8-13)19-21-15-3-1-2-4-17(15)26-19;22-27(23,24)13-7-8-17-15(10-13)21-19(26-17)12-6-5-11(9-12)18-20-14-3-1-2-4-16(14)25-18;1-10-3-4-14-12(7-10)19-17(24-14)5-6-18-20-13-8-11(2)16(26(21,22)23)9-15(13)25-18;21-24(22,23)10-5-6-13-14(9-10)20-16(19-13)8-7-15-17-11-3-1-2-4-12(11)18-15;;;;;;;;;;;;;8*1-4(2)3/h1-7,9,11-15,17,19-23H,(H2,32,33,34,35,36);1,3-11H,(H,23,24,25);1,3-8,10H,9H2,(H,22,23,24);4-9H,1-2H3,(H,21,22,23);1,3-9H,(H,17,18)(H,19,20)(H,21,22,23);;;;;;;;;;;;;;;;;;;;/q-4;4*-1;12*+1;;;;;;;;/p-4.

What are the key properties of dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide)?

dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide) has a molecular weight of 2855.39 g/mol, XLogP of -23.76, 20 rotatable bonds, 4 hydrogen bond donors, and 55 hydrogen bond acceptors.

Where does this data come from?

All data for dodecasodium;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)cyclopenta-1,3-dien-1-yl]-1,3-benzoxazole-5-sulfonate;2-[4-(6H-1,3-benzoxazol-6-id-2-yl)phenyl]-1,3-benzoxazole-5-sulfonate;2-N,4-N-bis[4-(2-phenylethenyl)benzene-5-id-1-yl]-1,3,5-triazine-2,4-diamine;2-[2-(1,5-dihydrobenzimidazol-5-id-2-yl)ethenyl]-3H-benzimidazole-5-sulfonate;5-methyl-2-[2-(5-methyl-6H-1,3-benzoxazol-6-id-2-yl)ethenyl]-1,3-benzoxazole-6-sulfonate;octakis(sulfur trioxide) is sourced from PubChem (CID 159118476), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).