About 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate
2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate (PubChem CID 162111889) has the molecular formula C183H202BCl3F10N11O5PS2
and a molecular weight of 3037.96 g/mol. Its IUPAC name is 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate.
Frequently Asked Questions
What is the IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate?
The IUPAC name of 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate (CID 162111889) is 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate.
What is the SMILES notation for 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate?
The canonical SMILES for 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate is CCCCN1/C(=C\C=C2/CCCC(/C=C/C3=[N+](CCCC)c4ccccc4C3(C)C)=C2n2cncn2)C(C)(C)c2ccccc21.CCCCN1/C(=C\C=C2\CCC(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CCCCN1C(=CC=C2CCC(C=CC3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)=C2S(=O)(=O)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.Cc1ccc(S(=O)(=O)[O-])cc1.F[B-](F)(F)F.F[P-](F)(F)(F)(F)F.[Cl-].
What is the InChIKey of 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate?
The InChIKey is PTXPETVCJWIMGI-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H55N2O2S.C45H50ClN2.C40H40ClN2.C40H50N5.C7H8O3S.BF4.ClH.F6P/c1-7-9-34-52-43-30-26-36-18-14-16-22-41(36)47(43)50(3,4)45(52)32-28-38-24-25-39(49(38)56(54,55)40-20-12-11-13-21-40)29-33-46-51(5,6)48-42-23-17-15-19-37(42)27-31-44(48)53(46)35-10-8-2;1-7-9-29-47-37-25-21-31-15-11-13-17-35(31)41(37)44(3,4)39(47)27-23-33-19-20-34(43(33)46)24-28-40-45(5,6)42-36-18-14-12-16-32(36)22-26-38(42)48(40)30-10-8-2;1-39(2)34(42(5)32-22-18-26-12-7-9-16-30(26)36(32)39)24-20-28-14-11-15-29(38(28)41)21-25-35-40(3,4)37-31-17-10-8-13-27(31)19-23-33(37)43(35)6;1-7-9-26-43-34-20-13-11-18-32(34)39(3,4)36(43)24-22-30-16-15-17-31(38(30)45-29-41-28-42-45)23-25-37-40(5,6)33-19-12-14-21-35(33)44(37)27-10-8-2;1-6-2-4-7(5-3-6)11(8,9)10;2-1(3,4)5;;1-7(2,3,4,5)6/h11-23,26-33H,7-10,24-25,34-35H2,1-6H3;11-18,21-28H,7-10,19-20,29-30H2,1-6H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;11-14,18-25,28-29H,7-10,15-17,26-27H2,1-6H3;2-5H,1H3,(H,8,9,10);;1H;/q4*+1;;-1;;-1/p-2.
What are the key properties of 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate?
2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate has a molecular weight of 3037.96 g/mol, XLogP of 47.65, 34 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[2-(benzenesulfonyl)-3-[2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclopent-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-3-butyl-2-[(2Z)-2-[3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]-2-chlorocyclopent-2-en-1-ylidene]ethylidene]-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(2E)-2-[3-[(E)-2-(1-butyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-2-(1,2,4-triazol-1-yl)cyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindole;2-[2-[2-chloro-3-[2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole;4-methylbenzenesulfonate;chloride;hexafluorophosphate;tetrafluoroborate is sourced from PubChem (CID 162111889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).