sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate

C146H147BrF9N9NaO9PS3 — CID 160647537

About sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate

sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate (PubChem CID 160647537) has the molecular formula C146H147BrF9N9NaO9PS3 and a molecular weight of 2572.89 g/mol. Its IUPAC name is sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate.

Molecular Properties

• Compound Name: sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate
• PubChem CID: 160647537
• Molecular Formula: C146H147BrF9N9NaO9PS3
• Molecular Weight: 2572.89 g/mol
• Exact Mass: 2569.92
• IUPAC Name: sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate
• SMILES: CCN1/C(=C/C=C2\C(Br)=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\C(c3ccccc3)=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.Cc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(N(c3ccccc3)c3ccccc3)/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(C)cc4C3(C)C)C=C1)=[N+]2CCCSOO[O-].F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Na+]
• InChI: InChI=1S/C51H50N3.C49H53N3O6S2.C45H45BrN3.CHF3O3S.F6P.Na/c1-7-52-45-30-20-18-28-43(45)50(3,4)47(52)34-32-38-36-42(37-22-12-9-13-23-37)41(33-35-48-51(5,6)44-29-19-21-31-46(44)53(48)8-2)49(38)54(39-24-14-10-15-25-39)40-26-16-11-17-27-40;1-35-19-25-43-41(33-35)48(3,4)45(50(43)29-13-31-59-58-57-53)27-23-37-21-22-38(47(37)52(39-15-9-7-10-16-39)40-17-11-8-12-18-40)24-28-46-49(5,6)42-34-36(2)20-26-44(42)51(46)30-14-32-60(54,55)56;1-7-47-39-25-17-15-23-36(39)44(3,4)41(47)29-27-32-31-38(46)35(28-30-42-45(5,6)37-24-16-18-26-40(37)48(42)8-2)43(32)49(33-19-11-9-12-20-33)34-21-13-10-14-22-34;2-1(3,4)8(5,6)7;1-7(2,3,4,5)6;/h9-36H,7-8H2,1-6H3;7-12,15-28,33-34H,13-14,29-32H2,1-6H3,(H-,53,54,55,56);9-31H,7-8H2,1-6H3;(H,5,6,7);;/q+1;;+1;;-1;+1/p-2
• InChIKey: VEJGMGTWKUJZRP-UHFFFAOYSA-L
• XLogP: 34.25
• TPSA: 184.39 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 33
• Heavy Atoms: 179
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2572.89
LogP ≤ 5	34.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'peroxide', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate?

The IUPAC name of sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate (CID 160647537) is sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate.

What is the SMILES notation for sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate?

The canonical SMILES for sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate is CCN1/C(=C/C=C2\C(Br)=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.CCN1/C(=C/C=C2\C(c3ccccc3)=CC(/C=C/C3=[N+](CC)c4ccccc4C3(C)C)=C2N(c2ccccc2)c2ccccc2)C(C)(C)c2ccccc21.Cc1ccc2c(c1)C(C)(C)C(/C=C/C1=C(N(c3ccccc3)c3ccccc3)/C(=C/C=C3/N(CCCS(=O)(=O)[O-])c4ccc(C)cc4C3(C)C)C=C1)=[N+]2CCCSOO[O-].F[P-](F)(F)(F)(F)F.O=S(=O)([O-])C(F)(F)F.[Na+].

What is the InChIKey of sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate?

The InChIKey is VEJGMGTWKUJZRP-UHFFFAOYSA-L. The full InChI is InChI=1S/C51H50N3.C49H53N3O6S2.C45H45BrN3.CHF3O3S.F6P.Na/c1-7-52-45-30-20-18-28-43(45)50(3,4)47(52)34-32-38-36-42(37-22-12-9-13-23-37)41(33-35-48-51(5,6)44-29-19-21-31-46(44)53(48)8-2)49(38)54(39-24-14-10-15-25-39)40-26-16-11-17-27-40;1-35-19-25-43-41(33-35)48(3,4)45(50(43)29-13-31-59-58-57-53)27-23-37-21-22-38(47(37)52(39-15-9-7-10-16-39)40-17-11-8-12-18-40)24-28-46-49(5,6)42-34-36(2)20-26-44(42)51(46)30-14-32-60(54,55)56;1-7-47-39-25-17-15-23-36(39)44(3,4)41(47)29-27-32-31-38(46)35(28-30-42-45(5,6)37-24-16-18-26-40(37)48(42)8-2)43(32)49(33-19-11-9-12-20-33)34-21-13-10-14-22-34;2-1(3,4)8(5,6)7;1-7(2,3,4,5)6;/h9-36H,7-8H2,1-6H3;7-12,15-28,33-34H,13-14,29-32H2,1-6H3,(H-,53,54,55,56);9-31H,7-8H2,1-6H3;(H,5,6,7);;/q+1;;+1;;-1;+1/p-2.

What are the key properties of sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate?

sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate has a molecular weight of 2572.89 g/mol, XLogP of 34.25, 33 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for sodium;N-[(5Z)-4-bromo-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]cyclopenta-1,3-dien-1-yl]-N-phenylaniline;N-[(5E)-2-[(E)-2-(1-ethyl-3,3-dimethylindol-1-ium-2-yl)ethenyl]-5-[(2E)-2-(1-ethyl-3,3-dimethylindol-2-ylidene)ethylidene]-4-phenylcyclopenta-1,3-dien-1-yl]-N-phenylaniline;trifluoromethanesulfonate;3-[(2E)-3,3,5-trimethyl-2-[(2E)-2-[2-(N-phenylanilino)-3-[(E)-2-[3,3,5-trimethyl-1-(3-oxidoperoxysulfanylpropyl)indol-1-ium-2-yl]ethenyl]cyclopenta-2,4-dien-1-ylidene]ethylidene]indol-1-yl]propane-1-sulfonate;hexafluorophosphate is sourced from PubChem (CID 160647537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).