About 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide)
3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide) (PubChem CID 159733838) has the molecular formula C114H92Cl12F2N12O20S12
and a molecular weight of 2798.29 g/mol. Its IUPAC name is 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide).
Frequently Asked Questions
What is the IUPAC name of 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide)?
The IUPAC name of 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide) (CID 159733838) is 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide).
What is the SMILES notation for 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide)?
The canonical SMILES for 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide) is O=S(=O)(O)c1cc2c(s1)-c1c(c(/C(F)=C/CCCCCC/C=C(\F)c3nn(-c4ccc(Cl)cc4Cl)c4c3Cc3ccsc3-4)nn1-c1ccc(Cl)cc1Cl)C2.O=S(=O)(O)c1cc2c(s1)-c1c(c(/C=C/CCCCCC/C=C/c3nn(-c4ccc(Cl)cc4Cl)c4c3Cc3ccsc3-4)nn1-c1ccc(Cl)cc1Cl)C2.O=S(=O)(O)c1cc2c(s1)-c1c(c(C(O)CCCCCCCCC(O)c3nn(-c4ccc(Cl)cc4Cl)c4c3Cc3ccsc3-4)nn1-c1ccc(Cl)cc1Cl)C2.O=S(=O)=O.O=S(=O)=O.O=S(=O)=O.
What is the InChIKey of 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide)?
The InChIKey is NBORUVUCSQQSHZ-RZFYAHGQSA-N. The full InChI is InChI=1S/C38H28Cl4F2N4O3S3.C38H34Cl4N4O5S3.C38H30Cl4N4O3S3.3O3S/c39-22-9-11-30(26(41)18-22)47-35-24(15-20-13-14-52-37(20)35)33(45-47)28(43)7-5-3-1-2-4-6-8-29(44)34-25-16-21-17-32(54(49,50)51)53-38(21)36(25)48(46-34)31-12-10-23(40)19-27(31)42;39-22-9-11-28(26(41)18-22)45-35-24(15-20-13-14-52-37(20)35)33(43-45)30(47)7-5-3-1-2-4-6-8-31(48)34-25-16-21-17-32(54(49,50)51)53-38(21)36(25)46(44-34)29-12-10-23(40)19-27(29)42;39-24-11-13-32(28(41)20-24)45-35-26(17-22-15-16-50-37(22)35)30(43-45)9-7-5-3-1-2-4-6-8-10-31-27-18-23-19-34(52(47,48)49)51-38(23)36(27)46(44-31)33-14-12-25(40)21-29(33)42;3*1-4(2)3/h7-14,17-19H,1-6,15-16H2,(H,49,50,51);9-14,17-19,30-31,47-48H,1-8,15-16H2,(H,49,50,51);7-16,19-21H,1-6,17-18H2,(H,47,48,49);;;/b28-7-,29-8-;;9-7+,10-8+;;;.
What are the key properties of 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide)?
3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide) has a molecular weight of 2798.29 g/mol, XLogP of 33.16, 38 rotatable bonds, 5 hydrogen bond donors, and 35 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,4-dichlorophenyl)-5-[(1E,9E)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]deca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[(1Z,9Z)-10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-difluorodeca-1,9-dienyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;3-(2,4-dichlorophenyl)-5-[10-[3-(2,4-dichlorophenyl)-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-5-yl]-1,10-dihydroxydecyl]-11-thia-3,4-diazatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraene-10-sulfonic acid;tris(sulfur trioxide) is sourced from PubChem (CID 159733838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).