(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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole

C176H184Cl2N8OS2+4 — CID 167597360

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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole

(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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole (PubChem CID 167597360) has the molecular formula C176H184Cl2N8OS2+4 and a molecular weight of 2562.50 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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole.

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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole
• PubChem CID: 167597360
• Molecular Formula: C176H184Cl2N8OS2+4
• Molecular Weight: 2562.50 g/mol
• Exact Mass: 2559.34
• 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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole
• SMILES: CCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2/N(CCCC)c3ccc4ccccc4c3C2(C)C)cc1.CCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc6ccccc6c5[n+]4CC)CCC3CC2)Sc2ccc3ccccc3c21.CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.CN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](C)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C56H65N2O.C42H44ClN2.C40H40ClN2.C38H35N2S2/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;1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(3,4)36(44)26-22-30-16-13-17-31(40(30)43)23-27-37-42(5,6)39-33-19-12-10-15-29(33)21-25-35(39)45(37)8-2;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;1-3-39-35(41-33-19-17-28-9-5-7-11-31(28)37(33)39)23-25-13-15-27-16-14-26(22-30(27)21-25)24-36-40(4-2)38-32-12-8-6-10-29(32)18-20-34(38)42-36/h14-17,19-20,23-36H,8-13,18,21-22,37-39H2,1-7H3;9-12,14-15,18-27H,7-8,13,16-17H2,1-6H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;5-12,17-24,27H,3-4,13-16H2,1-2H3/q4*+1
• InChIKey: JGKCDIXOHDFXIW-UHFFFAOYSA-N
• XLogP: 47.10
• TPSA: 35.10 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 26
• Heavy Atoms: 189
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	2562.50
LogP ≤ 5	47.10
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole?

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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole (CID 167597360) 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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole.

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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole?

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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole is CCCCOc1ccc(C2=C(/C=C/C3=[N+](CCCC)c4ccc5ccccc5c4C3(C)C)CCC/C2=C\C=C2/N(CCCC)c3ccc4ccccc4c3C2(C)C)cc1.CCN1/C(=C/C2=CC3=C/C(=C/c4sc5ccc6ccccc6c5[n+]4CC)CCC3CC2)Sc2ccc3ccccc3c21.CCN1/C(=C/C=C2\CCCC(/C=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)=C2Cl)C(C)(C)c2c1ccc1ccccc21.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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole?

The InChIKey is JGKCDIXOHDFXIW-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H65N2O.C42H44ClN2.C40H40ClN2.C38H35N2S2/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;1-7-44-34-24-20-28-14-9-11-18-32(28)38(34)41(3,4)36(44)26-22-30-16-13-17-31(40(30)43)23-27-37-42(5,6)39-33-19-12-10-15-29(33)21-25-35(39)45(37)8-2;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;1-3-39-35(41-33-19-17-28-9-5-7-11-31(28)37(33)39)23-25-13-15-27-16-14-26(22-30(27)21-25)24-36-40(4-2)38-32-12-8-6-10-29(32)18-20-34(38)42-36/h14-17,19-20,23-36H,8-13,18,21-22,37-39H2,1-7H3;9-12,14-15,18-27H,7-8,13,16-17H2,1-6H3;7-10,12-13,16-25H,11,14-15H2,1-6H3;5-12,17-24,27H,3-4,13-16H2,1-2H3/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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole?

(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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole has a molecular weight of 2562.50 g/mol, XLogP of 47.10, 26 rotatable bonds, 0 hydrogen bond donors, and 7 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;(2E)-2-[(2E)-2-[2-chloro-3-[(E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)ethenyl]cyclohex-2-en-1-ylidene]ethylidene]-3-ethyl-1,1-dimethylbenzo[e]indole;(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)-1-ethyl-2-[[(7E)-7-[(1-ethylbenzo[e][1,3]benzothiazol-1-ium-2-yl)methylidene]-4,4a,5,6-tetrahydro-3H-naphthalen-2-yl]methylidene]benzo[e][1,3]benzothiazole is sourced from PubChem (CID 167597360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).