5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile

C200H104N32O2S33 — CID 161459346

IUPAC5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
SMILESCCCn1c2cc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)sc2c2sc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)cc21.CCCn1c2cc(/C=C(\C#N)c3ccc(C#N)s3)sc2c2c3nsnc3c3c4sc(/C=C(\C#N)c5ccc(C#N)s5)cc4n(CCC)c3c21.CCCn1c2cc(/C=C(\C#N)c3ccc(C#N)s3)sc2c2sc(/C=C(\C#N)c3ccc(C#N)s3)cc21.Cc1cc(/C=C(\C#N)c2ccc(C#N)s2)sc1-c1ccc(-c2ccc(-c3sc(/C=C(\C#N)c4ccc(C#N)s4)cc3C)s2)s1.N#C/C(=C\c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)c6ccc(C#N)s6)s5)s4)c4nsnc34)s2)s1)c1ccc(C#N)s1.N#C/C(=C\c1ccc(-c2sc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)c3c2OCCO3)s1)c1ccc(C#N)s1
InChIInChI=1S/C38H16N6S7.C36H22N8S5.C35H19N5S6.C34H18N4S6.C30H14N4O2S5.C27H15N5S4/c39-17-21(29-7-3-25(19-41)47-29)15-23-1-9-33(45-23)35-13-11-31(49-35)27-5-6-28(38-37(27)43-51-44-38)32-12-14-36(50-32)34-10-2-24(46-34)16-22(18-40)30-8-4-26(20-42)48-30;1-3-9-43-25-13-23(11-19(15-37)27-7-5-21(17-39)45-27)47-35(25)29-31-32(42-49-41-31)30-34(33(29)43)44(10-4-2)26-14-24(48-36(26)30)12-20(16-38)28-8-6-22(18-40)46-28;1-2-11-40-26-14-32(30-9-3-22(41-30)12-20(16-36)28-7-5-24(18-38)43-28)45-34(26)35-27(40)15-33(46-35)31-10-4-23(42-31)13-21(17-37)29-8-6-25(19-39)44-29;1-19-11-25(13-21(15-35)27-5-3-23(17-37)39-27)41-33(19)31-9-7-29(43-31)30-8-10-32(44-30)34-20(2)12-26(42-34)14-22(16-36)28-6-4-24(18-38)40-28;31-13-17(23-5-3-21(15-33)39-23)11-19-1-7-25(37-19)29-27-28(36-10-9-35-27)30(41-29)26-8-2-20(38-26)12-18(14-32)24-6-4-22(16-34)40-24;1-2-7-32-22-10-20(8-16(12-28)24-5-3-18(14-30)33-24)35-26(22)27-23(32)11-21(36-27)9-17(13-29)25-6-4-19(15-31)34-25/h1-16H;5-8,11-14H,3-4,9-10H2,1-2H3;3-10,12-15H,2,11H2,1H3;3-14H,1-2H3;1-8,11-12H,9-10H2;3-6,8-11H,2,7H2,1H3/b21-15+,22-16+;19-11+,20-12+;20-12+,21-13+;21-13+,22-14+;17-11+,18-12+;16-8+,17-9+
InChIKeyWBPAFHNHMQIAGR-CKNVFBCGSA-N
MW4045.46 g/mol
LogP64.06
Rot. Bonds43

About 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile

5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile (PubChem CID 161459346) has the molecular formula C200H104N32O2S33 and a molecular weight of 4045.46 g/mol. Its IUPAC name is 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile.

Molecular Properties

Compound Name5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
PubChem CID161459346
Molecular FormulaC200H104N32O2S33
Molecular Weight4045.46 g/mol
Exact Mass4039.98
IUPAC Name5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile
SMILESCCCn1c2cc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)sc2c2sc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)cc21.CCCn1c2cc(/C=C(\C#N)c3ccc(C#N)s3)sc2c2c3nsnc3c3c4sc(/C=C(\C#N)c5ccc(C#N)s5)cc4n(CCC)c3c21.CCCn1c2cc(/C=C(\C#N)c3ccc(C#N)s3)sc2c2sc(/C=C(\C#N)c3ccc(C#N)s3)cc21.Cc1cc(/C=C(\C#N)c2ccc(C#N)s2)sc1-c1ccc(-c2ccc(-c3sc(/C=C(\C#N)c4ccc(C#N)s4)cc3C)s2)s1.N#C/C(=C\c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)c6ccc(C#N)s6)s5)s4)c4nsnc34)s2)s1)c1ccc(C#N)s1.N#C/C(=C\c1ccc(-c2sc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)c3c2OCCO3)s1)c1ccc(C#N)s1
InChIInChI=1S/C38H16N6S7.C36H22N8S5.C35H19N5S6.C34H18N4S6.C30H14N4O2S5.C27H15N5S4/c39-17-21(29-7-3-25(19-41)47-29)15-23-1-9-33(45-23)35-13-11-31(49-35)27-5-6-28(38-37(27)43-51-44-38)32-12-14-36(50-32)34-10-2-24(46-34)16-22(18-40)30-8-4-26(20-42)48-30;1-3-9-43-25-13-23(11-19(15-37)27-7-5-21(17-39)45-27)47-35(25)29-31-32(42-49-41-31)30-34(33(29)43)44(10-4-2)26-14-24(48-36(26)30)12-20(16-38)28-8-6-22(18-40)46-28;1-2-11-40-26-14-32(30-9-3-22(41-30)12-20(16-36)28-7-5-24(18-38)43-28)45-34(26)35-27(40)15-33(46-35)31-10-4-23(42-31)13-21(17-37)29-8-6-25(19-39)44-29;1-19-11-25(13-21(15-35)27-5-3-23(17-37)39-27)41-33(19)31-9-7-29(43-31)30-8-10-32(44-30)34-20(2)12-26(42-34)14-22(16-36)28-6-4-24(18-38)40-28;31-13-17(23-5-3-21(15-33)39-23)11-19-1-7-25(37-19)29-27-28(36-10-9-35-27)30(41-29)26-8-2-20(38-26)12-18(14-32)24-6-4-22(16-34)40-24;1-2-7-32-22-10-20(8-16(12-28)24-5-3-18(14-30)33-24)35-26(22)27-23(32)11-21(36-27)9-17(13-29)25-6-4-19(15-31)34-25/h1-16H;5-8,11-14H,3-4,9-10H2,1-2H3;3-10,12-15H,2,11H2,1H3;3-14H,1-2H3;1-8,11-12H,9-10H2;3-6,8-11H,2,7H2,1H3/b21-15+,22-16+;19-11+,20-12+;20-12+,21-13+;21-13+,22-14+;17-11+,18-12+;16-8+,17-9+
InChIKeyWBPAFHNHMQIAGR-CKNVFBCGSA-N
XLogP64.06
TPSA660.70 Ų
H-Bond Donors
H-Bond Acceptors67
Rotatable Bonds43
Heavy Atoms267
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5004045.46
LogP ≤ 564.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1067

Analyze 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile with MolForge

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Related Compounds

CID 156753266
CID 156753266
CID 160034494
CID 160034494
CID 162473903
CID 162473903
CID 162473906
CID 162473906
CID 162474121
CID 162474121
CID 162474122
CID 162474122
CID 162474126
CID 162474126
CID 162474137
CID 162474137
CID 162494629
CID 162494629
CID 162494632
CID 162494632
CID 163456381
CID 163456381
CID 163593165
CID 163593165

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile?
The IUPAC name of 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile (CID 161459346) is 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile.
What is the SMILES notation for 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile?
The canonical SMILES for 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile is CCCn1c2cc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)sc2c2sc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)cc21.CCCn1c2cc(/C=C(\C#N)c3ccc(C#N)s3)sc2c2c3nsnc3c3c4sc(/C=C(\C#N)c5ccc(C#N)s5)cc4n(CCC)c3c21.CCCn1c2cc(/C=C(\C#N)c3ccc(C#N)s3)sc2c2sc(/C=C(\C#N)c3ccc(C#N)s3)cc21.Cc1cc(/C=C(\C#N)c2ccc(C#N)s2)sc1-c1ccc(-c2ccc(-c3sc(/C=C(\C#N)c4ccc(C#N)s4)cc3C)s2)s1.N#C/C(=C\c1ccc(-c2ccc(-c3ccc(-c4ccc(-c5ccc(/C=C(\C#N)c6ccc(C#N)s6)s5)s4)c4nsnc34)s2)s1)c1ccc(C#N)s1.N#C/C(=C\c1ccc(-c2sc(-c3ccc(/C=C(\C#N)c4ccc(C#N)s4)s3)c3c2OCCO3)s1)c1ccc(C#N)s1.
What is the InChIKey of 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile?
The InChIKey is WBPAFHNHMQIAGR-CKNVFBCGSA-N. The full InChI is InChI=1S/C38H16N6S7.C36H22N8S5.C35H19N5S6.C34H18N4S6.C30H14N4O2S5.C27H15N5S4/c39-17-21(29-7-3-25(19-41)47-29)15-23-1-9-33(45-23)35-13-11-31(49-35)27-5-6-28(38-37(27)43-51-44-38)32-12-14-36(50-32)34-10-2-24(46-34)16-22(18-40)30-8-4-26(20-42)48-30;1-3-9-43-25-13-23(11-19(15-37)27-7-5-21(17-39)45-27)47-35(25)29-31-32(42-49-41-31)30-34(33(29)43)44(10-4-2)26-14-24(48-36(26)30)12-20(16-38)28-8-6-22(18-40)46-28;1-2-11-40-26-14-32(30-9-3-22(41-30)12-20(16-36)28-7-5-24(18-38)43-28)45-34(26)35-27(40)15-33(46-35)31-10-4-23(42-31)13-21(17-37)29-8-6-25(19-39)44-29;1-19-11-25(13-21(15-35)27-5-3-23(17-37)39-27)41-33(19)31-9-7-29(43-31)30-8-10-32(44-30)34-20(2)12-26(42-34)14-22(16-36)28-6-4-24(18-38)40-28;31-13-17(23-5-3-21(15-33)39-23)11-19-1-7-25(37-19)29-27-28(36-10-9-35-27)30(41-29)26-8-2-20(38-26)12-18(14-32)24-6-4-22(16-34)40-24;1-2-7-32-22-10-20(8-16(12-28)24-5-3-18(14-30)33-24)35-26(22)27-23(32)11-21(36-27)9-17(13-29)25-6-4-19(15-31)34-25/h1-16H;5-8,11-14H,3-4,9-10H2,1-2H3;3-10,12-15H,2,11H2,1H3;3-14H,1-2H3;1-8,11-12H,9-10H2;3-6,8-11H,2,7H2,1H3/b21-15+,22-16+;19-11+,20-12+;20-12+,21-13+;21-13+,22-14+;17-11+,18-12+;16-8+,17-9+.
What are the key properties of 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile?
5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile has a molecular weight of 4045.46 g/mol, XLogP of 64.06, 43 rotatable bonds, 0 hydrogen bond donors, and 67 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-1-cyano-2-[18-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3,21-dipropyl-7,12,17-trithia-3,11,13,21-tetrazahexacyclo[13.6.0.02,9.04,8.010,14.016,20]henicosa-1(15),2(9),4(8),5,10,13,16(20),18-octaen-6-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-3-methylthiophen-2-yl]thiophen-2-yl]thiophen-2-yl]-4-methylthiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[10-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-2,3-dihydrothieno[3,4-b][1,4]dioxin-7-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[10-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]-7-propyl-3,11-dithia-7-azatricyclo[6.3.0.02,6]undeca-1(8),2(6),4,9-tetraen-4-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile;5-[(E)-1-cyano-2-[5-[5-[4-[5-[5-[(E)-2-cyano-2-(5-cyanothiophen-2-yl)ethenyl]thiophen-2-yl]thiophen-2-yl]-2,1,3-benzothiadiazol-7-yl]thiophen-2-yl]thiophen-2-yl]ethenyl]thiophene-2-carbonitrile is sourced from PubChem (CID 161459346), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).