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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate

C257H263BCl3F4IN16O14S8 — CID 158117776

IUPAC2-[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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate
SMILESCCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2[n+]2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CSc1nnc(SC2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(C)c3ccccc3C2(C)C)s1.Cc1ccc(OC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2C.FB(F)F.[Cl-].[F-].[I-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C47H47N2O.C45H45N3.C45H48N3.C40H40ClN2.C34H37N4S3.C25H25N2S2.3C7H8O3S.BF3.ClHO4.ClH.FH.HI/c1-31-19-25-36(26-20-31)50-45-34(23-29-41-46(2,3)43-37-17-10-8-13-32(37)21-27-39(43)48(41)6)15-12-16-35(45)24-30-42-47(4,5)44-38-18-11-9-14-33(38)22-28-40(44)49(42)7;1-44(2)39(46(5)37-25-21-31-15-8-10-19-35(31)41(37)44)27-23-33-17-14-18-34(43(33)48-29-12-7-13-30-48)24-28-40-45(3,4)42-36-20-11-9-16-32(36)22-26-38(42)47(40)6;1-31-19-25-39-37(29-31)44(3,4)41(46(39)7)27-23-33-21-22-34(24-28-42-45(5,6)38-30-32(2)20-26-40(38)47(42)8)43(33)48(35-15-11-9-12-16-35)36-17-13-10-14-18-36;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;1-33(2)24-12-8-10-14-26(24)37(5)28(33)20-18-22-16-17-23(30(22)40-32-36-35-31(39-7)41-32)19-21-29-34(3,4)25-13-9-11-15-27(25)38(29)6;1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;3*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4;2-1(3,4)5;;;/h8-11,13-14,17-30H,12,15-16H2,1-7H3;7-13,15-16,19-30H,14,17-18H2,1-6H3;9-20,23-30H,21-22H2,1-8H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;8-15,18-21H,16-17H2,1-7H3;5-19H,3-4H2,1-2H3;3*2-5H,1H3,(H,8,9,10);;(H,2,3,4,5);3*1H/q+1;+2;4*+1;;;;;;;;/p-7
InChIKeyNVKHSMBBXJUMRD-UHFFFAOYSA-G
MW4376.63 g/mol
LogP48.65
Rot. Bonds31

About 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate

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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate (PubChem CID 158117776) has the molecular formula C257H263BCl3F4IN16O14S8 and a molecular weight of 4376.63 g/mol. Its IUPAC name is 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate.

Molecular Properties

Compound Name2-[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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate
PubChem CID158117776
Molecular FormulaC257H263BCl3F4IN16O14S8
Molecular Weight4376.63 g/mol
Exact Mass4371.63
IUPAC Name2-[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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate
SMILESCCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2[n+]2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CSc1nnc(SC2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(C)c3ccccc3C2(C)C)s1.Cc1ccc(OC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2C.FB(F)F.[Cl-].[F-].[I-].[O-][Cl+3]([O-])([O-])[O-]
InChIInChI=1S/C47H47N2O.C45H45N3.C45H48N3.C40H40ClN2.C34H37N4S3.C25H25N2S2.3C7H8O3S.BF3.ClHO4.ClH.FH.HI/c1-31-19-25-36(26-20-31)50-45-34(23-29-41-46(2,3)43-37-17-10-8-13-32(37)21-27-39(43)48(41)6)15-12-16-35(45)24-30-42-47(4,5)44-38-18-11-9-14-33(38)22-28-40(44)49(42)7;1-44(2)39(46(5)37-25-21-31-15-8-10-19-35(31)41(37)44)27-23-33-17-14-18-34(43(33)48-29-12-7-13-30-48)24-28-40-45(3,4)42-36-20-11-9-16-32(36)22-26-38(42)47(40)6;1-31-19-25-39-37(29-31)44(3,4)41(46(39)7)27-23-33-21-22-34(24-28-42-45(5,6)38-30-32(2)20-26-40(38)47(42)8)43(33)48(35-15-11-9-12-16-35)36-17-13-10-14-18-36;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;1-33(2)24-12-8-10-14-26(24)37(5)28(33)20-18-22-16-17-23(30(22)40-32-36-35-31(39-7)41-32)19-21-29-34(3,4)25-13-9-11-15-27(25)38(29)6;1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;3*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4;2-1(3,4)5;;;/h8-11,13-14,17-30H,12,15-16H2,1-7H3;7-13,15-16,19-30H,14,17-18H2,1-6H3;9-20,23-30H,21-22H2,1-8H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;8-15,18-21H,16-17H2,1-7H3;5-19H,3-4H2,1-2H3;3*2-5H,1H3,(H,8,9,10);;(H,2,3,4,5);3*1H/q+1;+2;4*+1;;;;;;;;/p-7
InChIKeyNVKHSMBBXJUMRD-UHFFFAOYSA-G
XLogP48.65
TPSA344.34 Ų
H-Bond Donors
H-Bond Acceptors28
Rotatable Bonds31
Heavy Atoms304
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004376.63
LogP ≤ 548.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1028

Analyze 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate?
The IUPAC name of 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate (CID 158117776) is 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate.
What is the SMILES notation for 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate?
The canonical SMILES for 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate is CCN1/C(=C/C=C/C=C/C=C/c2sc3ccccc3[n+]2CC)Sc2ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2[n+]2ccccc2)C(C)(C)c2c1ccc1ccccc21.CN1C(=CC=C2CCCC(C=CC3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CSc1nnc(SC2=C(/C=C/C3=[N+](C)c4ccccc4C3(C)C)CC/C2=C\C=C2\N(C)c3ccccc3C2(C)C)s1.Cc1ccc(OC2=C(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2\N(C)c3ccc4ccccc4c3C2(C)C)cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc(S(=O)(=O)[O-])cc1.Cc1ccc2c(c1)C(C)(C)C(=CC=C1CC/C(=C\C=C3\N(C)c4ccc(C)cc4C3(C)C)C1=[N+](c1ccccc1)c1ccccc1)N2C.FB(F)F.[Cl-].[F-].[I-].[O-][Cl+3]([O-])([O-])[O-].
What is the InChIKey of 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate?
The InChIKey is NVKHSMBBXJUMRD-UHFFFAOYSA-G. The full InChI is InChI=1S/C47H47N2O.C45H45N3.C45H48N3.C40H40ClN2.C34H37N4S3.C25H25N2S2.3C7H8O3S.BF3.ClHO4.ClH.FH.HI/c1-31-19-25-36(26-20-31)50-45-34(23-29-41-46(2,3)43-37-17-10-8-13-32(37)21-27-39(43)48(41)6)15-12-16-35(45)24-30-42-47(4,5)44-38-18-11-9-14-33(38)22-28-40(44)49(42)7;1-44(2)39(46(5)37-25-21-31-15-8-10-19-35(31)41(37)44)27-23-33-17-14-18-34(43(33)48-29-12-7-13-30-48)24-28-40-45(3,4)42-36-20-11-9-16-32(36)22-26-38(42)47(40)6;1-31-19-25-39-37(29-31)44(3,4)41(46(39)7)27-23-33-21-22-34(24-28-42-45(5,6)38-30-32(2)20-26-40(38)47(42)8)43(33)48(35-15-11-9-12-16-35)36-17-13-10-14-18-36;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;1-33(2)24-12-8-10-14-26(24)37(5)28(33)20-18-22-16-17-23(30(22)40-32-36-35-31(39-7)41-32)19-21-29-34(3,4)25-13-9-11-15-27(25)38(29)6;1-3-26-20-14-10-12-16-22(20)28-24(26)18-8-6-5-7-9-19-25-27(4-2)21-15-11-13-17-23(21)29-25;3*1-6-2-4-7(5-3-6)11(8,9)10;2-1(3)4;2-1(3,4)5;;;/h8-11,13-14,17-30H,12,15-16H2,1-7H3;7-13,15-16,19-30H,14,17-18H2,1-6H3;9-20,23-30H,21-22H2,1-8H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;8-15,18-21H,16-17H2,1-7H3;5-19H,3-4H2,1-2H3;3*2-5H,1H3,(H,8,9,10);;(H,2,3,4,5);3*1H/q+1;+2;4*+1;;;;;;;;/p-7.
What are the key properties of 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate?
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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate has a molecular weight of 4376.63 g/mol, XLogP of 48.65, 31 rotatable bonds, 0 hydrogen bond donors, and 28 hydrogen bond acceptors.
Where does this data come from?
All data for 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;diphenyl-[(5E)-2-[2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]-5-[(2E)-2-(1,3,3,5-tetramethylindol-2-ylidene)ethylidene]cyclopentylidene]azanium;(2Z)-3-ethyl-2-[(2E,4E,6E)-7-(3-ethyl-1,3-benzothiazol-3-ium-2-yl)hepta-2,4,6-trienylidene]-1,3-benzothiazole;tris(4-methylbenzenesulfonate);2-methylsulfanyl-5-[(5E)-2-[(E)-2-(1,3,3-trimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1,3,3-trimethylindol-2-ylidene)ethylidene]cyclopenten-1-yl]sulfanyl-1,3,4-thiadiazole;trifluoroborane;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-(4-methylphenoxy)-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;(2E)-1,1,3-trimethyl-2-[(2E)-2-[2-pyridin-1-ium-1-yl-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]benzo[e]indole;chloride;fluoride;iodide;perchlorate is sourced from PubChem (CID 158117776), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).