(2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole

C165H173Cl3N8O2S2+4 — CID 165038283

About (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole

(2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole (PubChem CID 165038283) has the molecular formula C165H173Cl3N8O2S2+4 and a molecular weight of 2470.75 g/mol. Its IUPAC name is (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole.

Molecular Properties

• Compound Name: (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
• PubChem CID: 165038283
• Molecular Formula: C165H173Cl3N8O2S2+4
• Molecular Weight: 2470.75 g/mol
• Exact Mass: 2467.22
• IUPAC Name: (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole
• SMILES: CCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2/N(CCCC)c3ccc4ccccc4c3C2(C)C)cc1.CCCCn1/c(=C\C=C\C2=[N+](CCCC)c3cccc4cccc2c34)c2cccc3cccc1c32.CCN1/C(=C/C=C2\CC(C)CC(/C=C/c3sc4cc(Cl)ccc4[n+]3CC)=C2c2ccc(OC)cc2)Sc2cc(Cl)ccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C56H65N2O.C40H40ClN2.C36H35Cl2N2OS2.C33H33N2/c1-8-11-37-57-48-33-27-40-19-14-16-23-46(40)53(48)55(4,5)50(57)35-29-42-21-18-22-43(52(42)44-25-31-45(32-26-44)59-39-13-10-3)30-36-51-56(6,7)54-47-24-17-15-20-41(47)28-34-49(54)58(51)38-12-9-2;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;1-5-39-30-15-11-27(37)21-32(30)42-34(39)17-9-25-19-23(3)20-26(36(25)24-7-13-29(41-4)14-8-24)10-18-35-40(6-2)31-16-12-28(38)22-33(31)43-35;1-3-5-22-34-28(26-16-7-12-24-14-9-20-30(34)32(24)26)18-11-19-29-27-17-8-13-25-15-10-21-31(33(25)27)35(29)23-6-4-2/h14-17,19-20,23-36H,8-13,18,21-22,37-39H2,1-7H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;7-18,21-23H,5-6,19-20H2,1-4H3;7-21H,3-6,22-23H2,1-2H3/q4*+1
• InChIKey: NSMBTOPUESYYCC-UHFFFAOYSA-N
• XLogP: 43.99
• TPSA: 46.02 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 32
• Heavy Atoms: 180
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2470.75
LogP ≤ 5	43.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', '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 (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?

The IUPAC name of (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole (CID 165038283) is (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole.

What is the SMILES notation for (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?

The canonical SMILES for (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole is CCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2/N(CCCC)c3ccc4ccccc4c3C2(C)C)cc1.CCCCn1/c(=C\C=C\C2=[N+](CCCC)c3cccc4cccc2c34)c2cccc3cccc1c32.CCN1/C(=C/C=C2\CC(C)CC(/C=C/c3sc4cc(Cl)ccc4[n+]3CC)=C2c2ccc(OC)cc2)Sc2cc(Cl)ccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?

The InChIKey is NSMBTOPUESYYCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H65N2O.C40H40ClN2.C36H35Cl2N2OS2.C33H33N2/c1-8-11-37-57-48-33-27-40-19-14-16-23-46(40)53(48)55(4,5)50(57)35-29-42-21-18-22-43(52(42)44-25-31-45(32-26-44)59-39-13-10-3)30-36-51-56(6,7)54-47-24-17-15-20-41(47)28-34-49(54)58(51)38-12-9-2;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;1-5-39-30-15-11-27(37)21-32(30)42-34(39)17-9-25-19-23(3)20-26(36(25)24-7-13-29(41-4)14-8-24)10-18-35-40(6-2)31-16-12-28(38)22-33(31)43-35;1-3-5-22-34-28(26-16-7-12-24-14-9-20-30(34)32(24)26)18-11-19-29-27-17-8-13-25-15-10-21-31(33(25)27)35(29)23-6-4-2/h14-17,19-20,23-36H,8-13,18,21-22,37-39H2,1-7H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;7-18,21-23H,5-6,19-20H2,1-4H3;7-21H,3-6,22-23H2,1-2H3/q4*+1.

What are the key properties of (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole?

(2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole has a molecular weight of 2470.75 g/mol, XLogP of 43.99, 32 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for (2Z)-2-[(2E)-2-[2-(4-butoxyphenyl)-3-[(E)-2-(3-butyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-butyl-1,1-dimethylbenzo[e]indole;(2Z)-1-butyl-2-[(E)-3-(1-butylbenzo[cd]indol-1-ium-2-yl)prop-2-enylidene]benzo[cd]indole;(2Z)-6-chloro-2-[(2E)-2-[3-[(E)-2-(6-chloro-3-ethyl-1,3-benzothiazol-3-ium-2-yl)ethenyl]-2-(4-methoxyphenyl)-5-methylcyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,3-benzothiazole;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(1,1,3-trimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-1,1,3-trimethylbenzo[e]indole is sourced from PubChem (CID 165038283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).