4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione

C147H153F3N14O4S11 — CID 167592771

About 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione

4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione (PubChem CID 167592771) has the molecular formula C147H153F3N14O4S11 and a molecular weight of 2589.67 g/mol. Its IUPAC name is 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione.

Molecular Properties

• Compound Name: 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
• PubChem CID: 167592771
• Molecular Formula: C147H153F3N14O4S11
• Molecular Weight: 2589.67 g/mol
• Exact Mass: 2586.91
• IUPAC Name: 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione
• SMILES: CCCCC(CC)Cn1c2cc(-c3ccc(C)c4nsnc34)sc2c2sc3c4sc(-c5ccc(C#N)c6nsnc56)cc4n(CC(CC)CCCC)c3c21.CCCCC(CC)Cn1c2cc(C3=CC(=C(C#N)C#N)CCC3)sc2c2sc3c4sc(C5=C/C(=C(/C)C#N)CCC5)cc4n(CC(CC)CCCC)c3c21.CCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C6/C(=O)c7cc(C)c(F)cc7C6=O)CCC5)cc4n(CC(CC)CCCC)c3c21
• InChI: InChI=1S/C59H57F3N2O4S3.C46H53N5S3.C42H43N7S5/c1-6-10-14-31(8-3)28-63-44-26-46(33-16-12-18-35(21-33)48-52(65)37-20-30(5)41(60)23-38(37)53(48)66)69-56(44)58-50(63)51-59(71-58)57-45(64(51)29-32(9-4)15-11-7-2)27-47(70-57)34-17-13-19-36(22-34)49-54(67)39-24-42(61)43(62)25-40(39)55(49)68;1-6-10-14-30(8-3)27-50-37-22-39(34-18-12-16-32(20-34)29(5)24-47)52-43(37)45-41(50)42-46(54-45)44-38(51(42)28-31(9-4)15-11-7-2)23-40(53-44)35-19-13-17-33(21-35)36(25-48)26-49;1-6-10-12-24(8-3)21-48-29-18-31(27-16-14-23(5)33-35(27)46-53-44-33)50-39(29)41-37(48)38-42(52-41)40-30(49(38)22-25(9-4)13-11-7-2)19-32(51-40)28-17-15-26(20-43)34-36(28)47-54-45-34/h20-27,31-32H,6-19,28-29H2,1-5H3;20-23,30-31H,6-19,27-28H2,1-5H3;14-19,24-25H,6-13,21-22H2,1-5H3/b48-35-;32-29-
• InChIKey: IQKBXUOIGGMYAD-IYHBYIOVSA-N
• XLogP: 46.01
• TPSA: 244.58 Ų
• H-Bond Acceptors: 29
• Rotatable Bonds: 42
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2589.67
LogP ≤ 5	46.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	29

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_five_one_A(55)', 'substructure': 'N/A'}, {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?

The IUPAC name of 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione (CID 167592771) is 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione.

What is the SMILES notation for 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?

The canonical SMILES for 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione is CCCCC(CC)Cn1c2cc(-c3ccc(C)c4nsnc34)sc2c2sc3c4sc(-c5ccc(C#N)c6nsnc56)cc4n(CC(CC)CCCC)c3c21.CCCCC(CC)Cn1c2cc(C3=CC(=C(C#N)C#N)CCC3)sc2c2sc3c4sc(C5=C/C(=C(/C)C#N)CCC5)cc4n(CC(CC)CCCC)c3c21.CCCCC(CC)Cn1c2cc(C3=CC(=C4C(=O)c5cc(F)c(F)cc5C4=O)CCC3)sc2c2sc3c4sc(C5=C/C(=C6/C(=O)c7cc(C)c(F)cc7C6=O)CCC5)cc4n(CC(CC)CCCC)c3c21.

What is the InChIKey of 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?

The InChIKey is IQKBXUOIGGMYAD-IYHBYIOVSA-N. The full InChI is InChI=1S/C59H57F3N2O4S3.C46H53N5S3.C42H43N7S5/c1-6-10-14-31(8-3)28-63-44-26-46(33-16-12-18-35(21-33)48-52(65)37-20-30(5)41(60)23-38(37)53(48)66)69-56(44)58-50(63)51-59(71-58)57-45(64(51)29-32(9-4)15-11-7-2)27-47(70-57)34-17-13-19-36(22-34)49-54(67)39-24-42(61)43(62)25-40(39)55(49)68;1-6-10-14-30(8-3)27-50-37-22-39(34-18-12-16-32(20-34)29(5)24-47)52-43(37)45-41(50)42-46(54-45)44-38(51(42)28-31(9-4)15-11-7-2)23-40(53-44)35-19-13-17-33(21-35)36(25-48)26-49;1-6-10-12-24(8-3)21-48-29-18-31(27-16-14-23(5)33-35(27)46-53-44-33)50-39(29)41-37(48)38-42(52-41)40-30(49(38)22-25(9-4)13-11-7-2)19-32(51-40)28-17-15-26(20-43)34-36(28)47-54-45-34/h20-27,31-32H,6-19,28-29H2,1-5H3;20-23,30-31H,6-19,27-28H2,1-5H3;14-19,24-25H,6-13,21-22H2,1-5H3/b48-35-;32-29-;.

What are the key properties of 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione?

4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione has a molecular weight of 2589.67 g/mol, XLogP of 46.01, 42 rotatable bonds, 0 hydrogen bond donors, and 29 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3,17-bis(2-ethylhexyl)-14-(7-methyl-2,1,3-benzothiadiazol-4-yl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]-2,1,3-benzothiadiazole-7-carbonitrile;2-[3-[14-[(3Z)-3-(1-cyanoethylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]propanedinitrile;(2Z)-2-[3-[14-[3-(5,6-difluoro-1,3-dioxoinden-2-ylidene)cyclohexen-1-yl]-3,17-bis(2-ethylhexyl)-7,10,13-trithia-3,17-diazapentacyclo[9.6.0.02,9.04,8.012,16]heptadeca-1(11),2(9),4(8),5,12(16),14-hexaen-6-yl]cyclohex-2-en-1-ylidene]-5-fluoro-6-methylindene-1,3-dione is sourced from PubChem (CID 167592771), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).