3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide)

C82H76Cl8F6N10O18S8 — CID 160933957

About 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide)

3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide) (PubChem CID 160933957) has the molecular formula C82H76Cl8F6N10O18S8 and a molecular weight of 2143.71 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide).

Molecular Properties

• Compound Name: 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide)
• PubChem CID: 160933957
• Molecular Formula: C82H76Cl8F6N10O18S8
• Molecular Weight: 2143.71 g/mol
• Exact Mass: 2138.05
• IUPAC Name: 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide)
• SMILES: CN(CCCCC(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1ccsc1-2)C(F)(F)F)CCCCC(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1cc(S(=O)(=O)O)sc1-2)C(F)(F)F.CN(CCCOCc1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1ccsc1-2)CCCOCc1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1cc(S(=O)(=O)O)sc1-2.O=S(=O)=O.O=S(=O)=O
• InChI: InChI=1S/C43H39Cl4F6N5O5S3.C39H37Cl4N5O7S3.2O3S/c1-56(15-4-2-6-27(42(48,49)50)36-25-12-17-62-33-14-19-64-40(33)38(25)57(54-36)31-10-8-23(44)20-29(31)46)16-5-3-7-28(43(51,52)53)37-26-13-18-63-34-22-35(66(59,60)61)65-41(34)39(26)58(55-37)32-11-9-24(45)21-30(32)47;1-46(11-2-13-52-21-29-25-8-15-54-33-10-17-56-38(33)36(25)47(44-29)31-6-4-23(40)18-27(31)42)12-3-14-53-22-30-26-9-16-55-34-20-35(58(49,50)51)57-39(34)37(26)48(45-30)32-7-5-24(41)19-28(32)43;2*1-4(2)3/h8-11,14,19-22,27-28H,2-7,12-13,15-18H2,1H3,(H,59,60,61);4-7,10,17-20H,2-3,8-9,11-16,21-22H2,1H3,(H,49,50,51)
• InChIKey: STQBZOQBAXNHFI-UHFFFAOYSA-N
• XLogP: 21.19
• TPSA: 344.30 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 30
• Rotatable Bonds: 30
• Heavy Atoms: 132
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2143.71
LogP ≤ 5	21.19
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	30

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide)?

The IUPAC name of 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide) (CID 160933957) is 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide).

What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide)?

The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide) is CN(CCCCC(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1ccsc1-2)C(F)(F)F)CCCCC(c1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1cc(S(=O)(=O)O)sc1-2)C(F)(F)F.CN(CCCOCc1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1ccsc1-2)CCCOCc1nn(-c2ccc(Cl)cc2Cl)c2c1CCOc1cc(S(=O)(=O)O)sc1-2.O=S(=O)=O.O=S(=O)=O.

What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide)?

The InChIKey is STQBZOQBAXNHFI-UHFFFAOYSA-N. The full InChI is InChI=1S/C43H39Cl4F6N5O5S3.C39H37Cl4N5O7S3.2O3S/c1-56(15-4-2-6-27(42(48,49)50)36-25-12-17-62-33-14-19-64-40(33)38(25)57(54-36)31-10-8-23(44)20-29(31)46)16-5-3-7-28(43(51,52)53)37-26-13-18-63-34-22-35(66(59,60)61)65-41(34)39(26)58(55-37)32-11-9-24(45)21-30(32)47;1-46(11-2-13-52-21-29-25-8-15-54-33-10-17-56-38(33)36(25)47(44-29)31-6-4-23(40)18-27(31)42)12-3-14-53-22-30-26-9-16-55-34-20-35(58(49,50)51)57-39(34)37(26)48(45-30)32-7-5-24(41)19-28(32)43;2*1-4(2)3/h8-11,14,19-22,27-28H,2-7,12-13,15-18H2,1H3,(H,59,60,61);4-7,10,17-20H,2-3,8-9,11-16,21-22H2,1H3,(H,49,50,51);;.

What are the key properties of 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide)?

3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide) has a molecular weight of 2143.71 g/mol, XLogP of 21.19, 30 rotatable bonds, 2 hydrogen bond donors, and 30 hydrogen bond acceptors.

Where does this data come from?

All data for 3-(2,4-dichlorophenyl)-5-[3-[3-[[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]methoxy]propyl-methylamino]propoxymethyl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;3-(2,4-dichlorophenyl)-5-[6-[[5-[3-(2,4-dichlorophenyl)-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraen-5-yl]-6,6,6-trifluorohexyl]-methylamino]-1,1,1-trifluorohexan-2-yl]-9-oxa-13-thia-3,4-diazatricyclo[8.3.0.02,6]trideca-1(10),2(6),4,11-tetraene-12-sulfonic acid;bis(sulfur trioxide) is sourced from PubChem (CID 160933957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).