N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride

C255H283B2Cl2F17N14O29S6 — CID 160884368

IUPACN-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride
SMILESCCOCCOCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCOCCOCC)c4ccc5ccccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.CCOCCOCCN1/C(=C/C=C2\CCC(/C=C/c3oc4ccccc4[n+]3CCOCCOCC)=C2N(c2ccccc2)c2ccccc2)Oc2ccccc21.CCOCCOCCN1/C(=C/C=C2\CCC(/C=C/c3sc4cc(C)ccc4[n+]3CCOCCOCC)=C2N(c2ccccc2)c2ccccc2)Sc2cc(C)ccc21.COC(=O)CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(=O)OC)c4ccc(Cl)cc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2cc(Cl)ccc21.COCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCOC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.FB(F)F.FB(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[F-].[F-]
InChIInChI=1S/C61H68N3O4.C51H60N3O2.C49H56N3O4S2.C47H52N3O6.C44H47Cl2N2O4S.3CHF3O3S.2BF3.2FH/c1-7-65-41-43-67-39-37-62-53-33-29-45-19-15-17-25-51(45)57(53)60(3,4)55(62)35-31-47-27-28-48(59(47)64(49-21-11-9-12-22-49)50-23-13-10-14-24-50)32-36-56-61(5,6)58-52-26-18-16-20-46(52)30-34-54(58)63(56)38-40-68-44-42-66-8-2;1-37-21-27-45-43(35-37)50(3,4)47(52(45)31-15-33-55-7)29-25-39-23-24-40(49(39)54(41-17-11-9-12-18-41)42-19-13-10-14-20-42)26-30-48-51(5,6)44-36-38(2)22-28-46(44)53(48)32-16-34-56-8;1-5-53-31-33-55-29-27-50-43-23-17-37(3)35-45(43)57-47(50)25-21-39-19-20-40(49(39)52(41-13-9-7-10-14-41)42-15-11-8-12-16-42)22-26-48-51(28-30-56-34-32-54-6-2)44-24-18-38(4)36-46(44)58-48;1-3-51-33-35-53-31-29-48-41-19-11-13-21-43(41)55-45(48)27-25-37-23-24-38(47(37)50(39-15-7-5-8-16-39)40-17-9-6-10-18-40)26-28-46-49(30-32-54-36-34-52-4-2)42-20-12-14-22-44(42)56-46;1-43(2)34-27-31(45)17-19-36(34)47(25-23-40(49)51-5)38(43)21-15-29-11-10-12-30(42(29)53-33-13-8-7-9-14-33)16-22-39-44(3,4)35-28-32(46)18-20-37(35)48(39)26-24-41(50)52-6;3*2-1(3,4)8(5,6)7;2*2-1(3)4;;/h9-26,29-36H,7-8,27-28,37-44H2,1-6H3;9-14,17-22,25-30,35-36H,15-16,23-24,31-34H2,1-8H3;7-18,21-26,35-36H,5-6,19-20,27-34H2,1-4H3;5-22,25-28H,3-4,23-24,29-36H2,1-2H3;7-9,13-22,27-28H,10-12,23-26H2,1-6H3;3*(H,5,6,7);;;2*1H/q5*+1;;;;;;;/p-5
InChIKeySNLCTFQZXMCMBL-UHFFFAOYSA-I
MW4616.04 g/mol
LogP52.58
Rot. Bonds83

About N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride

N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride (PubChem CID 160884368) has the molecular formula C255H283B2Cl2F17N14O29S6 and a molecular weight of 4616.04 g/mol. Its IUPAC name is N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride.

Molecular Properties

Compound NameN-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride
PubChem CID160884368
Molecular FormulaC255H283B2Cl2F17N14O29S6
Molecular Weight4616.04 g/mol
Exact Mass4611.87
IUPAC NameN-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride
SMILESCCOCCOCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCOCCOCC)c4ccc5ccccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.CCOCCOCCN1/C(=C/C=C2\CCC(/C=C/c3oc4ccccc4[n+]3CCOCCOCC)=C2N(c2ccccc2)c2ccccc2)Oc2ccccc21.CCOCCOCCN1/C(=C/C=C2\CCC(/C=C/c3sc4cc(C)ccc4[n+]3CCOCCOCC)=C2N(c2ccccc2)c2ccccc2)Sc2cc(C)ccc21.COC(=O)CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(=O)OC)c4ccc(Cl)cc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2cc(Cl)ccc21.COCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCOC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.FB(F)F.FB(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[F-].[F-]
InChIInChI=1S/C61H68N3O4.C51H60N3O2.C49H56N3O4S2.C47H52N3O6.C44H47Cl2N2O4S.3CHF3O3S.2BF3.2FH/c1-7-65-41-43-67-39-37-62-53-33-29-45-19-15-17-25-51(45)57(53)60(3,4)55(62)35-31-47-27-28-48(59(47)64(49-21-11-9-12-22-49)50-23-13-10-14-24-50)32-36-56-61(5,6)58-52-26-18-16-20-46(52)30-34-54(58)63(56)38-40-68-44-42-66-8-2;1-37-21-27-45-43(35-37)50(3,4)47(52(45)31-15-33-55-7)29-25-39-23-24-40(49(39)54(41-17-11-9-12-18-41)42-19-13-10-14-20-42)26-30-48-51(5,6)44-36-38(2)22-28-46(44)53(48)32-16-34-56-8;1-5-53-31-33-55-29-27-50-43-23-17-37(3)35-45(43)57-47(50)25-21-39-19-20-40(49(39)52(41-13-9-7-10-14-41)42-15-11-8-12-16-42)22-26-48-51(28-30-56-34-32-54-6-2)44-24-18-38(4)36-46(44)58-48;1-3-51-33-35-53-31-29-48-41-19-11-13-21-43(41)55-45(48)27-25-37-23-24-38(47(37)50(39-15-7-5-8-16-39)40-17-9-6-10-18-40)26-28-46-49(30-32-54-36-34-52-4-2)42-20-12-14-22-44(42)56-46;1-43(2)34-27-31(45)17-19-36(34)47(25-23-40(49)51-5)38(43)21-15-29-11-10-12-30(42(29)53-33-13-8-7-9-14-33)16-22-39-44(3,4)35-28-32(46)18-20-37(35)48(39)26-24-41(50)52-6;3*2-1(3,4)8(5,6)7;2*2-1(3)4;;/h9-26,29-36H,7-8,27-28,37-44H2,1-6H3;9-14,17-22,25-30,35-36H,15-16,23-24,31-34H2,1-8H3;7-18,21-26,35-36H,5-6,19-20,27-34H2,1-4H3;5-22,25-28H,3-4,23-24,29-36H2,1-2H3;7-9,13-22,27-28H,10-12,23-26H2,1-6H3;3*(H,5,6,7);;;2*1H/q5*+1;;;;;;;/p-5
InChIKeySNLCTFQZXMCMBL-UHFFFAOYSA-I
XLogP52.58
TPSA421.74 Ų
H-Bond Donors
H-Bond Acceptors41
Rotatable Bonds83
Heavy Atoms325
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004616.04
LogP ≤ 552.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1041

Analyze N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride?
The IUPAC name of N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride (CID 160884368) is N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride.
What is the SMILES notation for N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride?
The canonical SMILES for N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride is CCOCCOCCN1/C(=C/C=C2\CCC(/C=C/C3=[N+](CCOCCOCC)c4ccc5ccccc5c4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2c1ccc1ccccc21.CCOCCOCCN1/C(=C/C=C2\CCC(/C=C/c3oc4ccccc4[n+]3CCOCCOCC)=C2N(c2ccccc2)c2ccccc2)Oc2ccccc21.CCOCCOCCN1/C(=C/C=C2\CCC(/C=C/c3sc4cc(C)ccc4[n+]3CCOCCOCC)=C2N(c2ccccc2)c2ccccc2)Sc2cc(C)ccc21.COC(=O)CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CCC(=O)OC)c4ccc(Cl)cc4C3(C)C)=C2Sc2ccccc2)C(C)(C)c2cc(Cl)ccc21.COCCCN1C(=CC=C2CC/C(=C\C=C3\N(CCCOC)c4ccc(C)cc4C3(C)C)C2=[N+](c2ccccc2)c2ccccc2)C(C)(C)c2cc(C)ccc21.FB(F)F.FB(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.[F-].[F-].
What is the InChIKey of N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride?
The InChIKey is SNLCTFQZXMCMBL-UHFFFAOYSA-I. The full InChI is InChI=1S/C61H68N3O4.C51H60N3O2.C49H56N3O4S2.C47H52N3O6.C44H47Cl2N2O4S.3CHF3O3S.2BF3.2FH/c1-7-65-41-43-67-39-37-62-53-33-29-45-19-15-17-25-51(45)57(53)60(3,4)55(62)35-31-47-27-28-48(59(47)64(49-21-11-9-12-22-49)50-23-13-10-14-24-50)32-36-56-61(5,6)58-52-26-18-16-20-46(52)30-34-54(58)63(56)38-40-68-44-42-66-8-2;1-37-21-27-45-43(35-37)50(3,4)47(52(45)31-15-33-55-7)29-25-39-23-24-40(49(39)54(41-17-11-9-12-18-41)42-19-13-10-14-20-42)26-30-48-51(5,6)44-36-38(2)22-28-46(44)53(48)32-16-34-56-8;1-5-53-31-33-55-29-27-50-43-23-17-37(3)35-45(43)57-47(50)25-21-39-19-20-40(49(39)52(41-13-9-7-10-14-41)42-15-11-8-12-16-42)22-26-48-51(28-30-56-34-32-54-6-2)44-24-18-38(4)36-46(44)58-48;1-3-51-33-35-53-31-29-48-41-19-11-13-21-43(41)55-45(48)27-25-37-23-24-38(47(37)50(39-15-7-5-8-16-39)40-17-9-6-10-18-40)26-28-46-49(30-32-54-36-34-52-4-2)42-20-12-14-22-44(42)56-46;1-43(2)34-27-31(45)17-19-36(34)47(25-23-40(49)51-5)38(43)21-15-29-11-10-12-30(42(29)53-33-13-8-7-9-14-33)16-22-39-44(3,4)35-28-32(46)18-20-37(35)48(39)26-24-41(50)52-6;3*2-1(3,4)8(5,6)7;2*2-1(3)4;;/h9-26,29-36H,7-8,27-28,37-44H2,1-6H3;9-14,17-22,25-30,35-36H,15-16,23-24,31-34H2,1-8H3;7-18,21-26,35-36H,5-6,19-20,27-34H2,1-4H3;5-22,25-28H,3-4,23-24,29-36H2,1-2H3;7-9,13-22,27-28H,10-12,23-26H2,1-6H3;3*(H,5,6,7);;;2*1H/q5*+1;;;;;;;/p-5.
What are the key properties of N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride?
N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride has a molecular weight of 4616.04 g/mol, XLogP of 52.58, 83 rotatable bonds, 0 hydrogen bond donors, and 41 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,3-benzoxazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-3-ium-2-yl]ethenyl]-5-[(2E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-1,1-dimethylbenzo[e]indol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-3-ium-2-yl]ethenyl]-5-[(2Z)-2-[3-[2-(2-ethoxyethoxy)ethyl]-6-methyl-1,3-benzothiazol-2-ylidene]ethylidene]cyclopenten-1-yl]-N-phenylaniline;[(5E)-2-[2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]-5-[(2E)-2-[1-(3-methoxypropyl)-3,3,5-trimethylindol-2-ylidene]ethylidene]cyclopentylidene]-diphenylazanium;methyl 3-[(2E)-5-chloro-2-[(2E)-2-[3-[(E)-2-[5-chloro-1-(3-methoxy-3-oxopropyl)-3,3-dimethylindol-1-ium-2-yl]ethenyl]-2-phenylsulfanylcyclohex-2-en-1-ylidene]ethylidene]-3,3-dimethylindol-1-yl]propanoate;bis(trifluoroborane);tris(trifluoromethanesulfonate);difluoride is sourced from PubChem (CID 160884368), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).