N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid

C176H200Cl6N12O28+6 — CID 159054230

About N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid

N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid (PubChem CID 159054230) has the molecular formula C176H200Cl6N12O28+6 and a molecular weight of 3144.31 g/mol. Its IUPAC name is N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid.

Molecular Properties

• Compound Name: N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid
• PubChem CID: 159054230
• Molecular Formula: C176H200Cl6N12O28+6
• Molecular Weight: 3144.31 g/mol
• Exact Mass: 3139.27
• IUPAC Name: N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid
• SMILES: CCCC[n+]1c(C=C2N(CC)c3c(ccc4ccccc34)C2(C)CCCCC2(C)C(=Cc3oc4cc(-c5ccccc5)ccc4[n+]3CCCC)N(CC)c3c2ccc2ccccc32)oc2cc(-c3ccccc3)ccc21.CN1C2=CC3=[N+](C)c4ccc(O)cc4C3(C)CCCCC3(C)C(=[N+](C)c4ccc(O)cc43)C=C3N(C)c4cc(C(C)(C)C)ccc4C3(C)CCCCC2(C)c2ccc(C(C)(C)C)cc21.C[N+]1=C(/C=C/Nc2ccccc2)C(C)(CCCCC2(C)C(/C=C/Nc3ccccc3)=[N+](C)c3ccc4ccccc4c32)c2c1ccc1ccccc21.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O
• InChI: InChI=1S/C70H72N4O2.C58H72N4O2.C48H46N4.6ClHO4/c1-7-11-43-73-59-39-35-53(49-25-15-13-16-26-49)45-61(59)75-65(73)47-63-69(5,57-37-33-51-29-19-21-31-55(51)67(57)71(63)9-3)41-23-24-42-70(6)58-38-34-52-30-20-22-32-56(52)68(58)72(10-4)64(70)48-66-74(44-12-8-2)60-40-36-54(46-62(60)76-66)50-27-17-14-18-28-50;1-53(2,3)37-19-23-41-47(31-37)61(13)49-35-51-57(9,43-33-39(63)21-25-45(43)59(51)11)29-17-18-30-58(10)44-34-40(64)22-26-46(44)60(12)52(58)36-50-56(8,28-16-15-27-55(41,49)7)42-24-20-38(54(4,5)6)32-48(42)62(50)14;1-47(43(29-33-49-37-19-7-5-8-20-37)51(3)41-27-25-35-17-11-13-23-39(35)45(41)47)31-15-16-32-48(2)44(30-34-50-38-21-9-6-10-22-38)52(4)42-28-26-36-18-12-14-24-40(36)46(42)48;6*2-1(3,4)5/h13-22,25-40,45-48H,7-12,23-24,41-44H2,1-6H3;19-26,31-36H,15-18,27-30H2,1-14H3;5-14,17-30,33-34H,15-16,31-32H2,1-4H3;6*(H,2,3,4,5)/q+2;;;;;;;;/p+4
• InChIKey: JXQRBUNURQONPQ-UHFFFAOYSA-R
• XLogP: 17.35
• TPSA: 660.02 Ų
• H-Bond Donors: 10
• H-Bond Acceptors: 34
• Rotatable Bonds: 28
• Heavy Atoms: 222
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	3144.31
LogP ≤ 5	17.35
H-Bond Donors ≤ 5	10
H-Bond Acceptors ≤ 10	34

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes3A(19)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid?

The IUPAC name of N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid (CID 159054230) is N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid.

What is the SMILES notation for N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid?

The canonical SMILES for N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid is CCCC[n+]1c(C=C2N(CC)c3c(ccc4ccccc34)C2(C)CCCCC2(C)C(=Cc3oc4cc(-c5ccccc5)ccc4[n+]3CCCC)N(CC)c3c2ccc2ccccc32)oc2cc(-c3ccccc3)ccc21.CN1C2=CC3=[N+](C)c4ccc(O)cc4C3(C)CCCCC3(C)C(=[N+](C)c4ccc(O)cc43)C=C3N(C)c4cc(C(C)(C)C)ccc4C3(C)CCCCC2(C)c2ccc(C(C)(C)C)cc21.C[N+]1=C(/C=C/Nc2ccccc2)C(C)(CCCCC2(C)C(/C=C/Nc3ccccc3)=[N+](C)c3ccc4ccccc4c32)c2c1ccc1ccccc21.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.[O-][Cl+3]([O-])([O-])O.

What is the InChIKey of N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid?

The InChIKey is JXQRBUNURQONPQ-UHFFFAOYSA-R. The full InChI is InChI=1S/C70H72N4O2.C58H72N4O2.C48H46N4.6ClHO4/c1-7-11-43-73-59-39-35-53(49-25-15-13-16-26-49)45-61(59)75-65(73)47-63-69(5,57-37-33-51-29-19-21-31-55(51)67(57)71(63)9-3)41-23-24-42-70(6)58-38-34-52-30-20-22-32-56(52)68(58)72(10-4)64(70)48-66-74(44-12-8-2)60-40-36-54(46-62(60)76-66)50-27-17-14-18-28-50;1-53(2,3)37-19-23-41-47(31-37)61(13)49-35-51-57(9,43-33-39(63)21-25-45(43)59(51)11)29-17-18-30-58(10)44-34-40(64)22-26-46(44)60(12)52(58)36-50-56(8,28-16-15-27-55(41,49)7)42-24-20-38(54(4,5)6)32-48(42)62(50)14;1-47(43(29-33-49-37-19-7-5-8-20-37)51(3)41-27-25-35-17-11-13-23-39(35)45(41)47)31-15-16-32-48(2)44(30-34-50-38-21-9-6-10-22-38)52(4)42-28-26-36-18-12-14-24-40(36)46(42)48;6*2-1(3,4)5/h13-22,25-40,45-48H,7-12,23-24,41-44H2,1-6H3;19-26,31-36H,15-18,27-30H2,1-14H3;5-14,17-30,33-34H,15-16,31-32H2,1-4H3;6*(H,2,3,4,5)/q+2;;;;;;;;/p+4.

What are the key properties of N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid?

N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid has a molecular weight of 3144.31 g/mol, XLogP of 17.35, 28 rotatable bonds, 10 hydrogen bond donors, and 34 hydrogen bond acceptors.

Where does this data come from?

All data for N-[(E)-2-[1-[4-[2-[(E)-2-anilinoethenyl]-1,3-dimethylbenzo[e]indol-3-ium-1-yl]butyl]-1,3-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]aniline;3-butyl-2-[[3-[4-[2-[(3-butyl-6-phenyl-1,3-benzoxazol-3-ium-2-yl)methylidene]-1-ethyl-3-methylbenzo[g]indol-3-yl]butyl]-1-ethyl-3-methylbenzo[g]indol-2-ylidene]methyl]-6-phenyl-1,3-benzoxazol-3-ium;30,43-ditert-butyl-4,11,16,23,27,34,39,46-octamethyl-27,46-diaza-4,23-diazonianonacyclo[37.7.0.03,11.05,10.016,24.017,22.026,34.028,33.040,45]hexatetraconta-1,3,5(10),6,8,17(22),18,20,23,25,28(33),29,31,40(45),41,43-hexadecaene-8,19-diol;perchloric acid is sourced from PubChem (CID 159054230), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).