(5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide

C113H121IN5O12S+ — CID 163833199

IUPAC(5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide
SMILESCCCCCCCC.CCCCCCCC.CCCCCCCC[N+]1=C(/C=C2\C(=O)C(=O)C(/C=C3/[NH2+]c4cccc5cccc3c45)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23.CCCCCCCC[N+]1=C(C)c2cccc3cccc1c23.O=c1c(O)c(C=c2[nH]c3cccc4cccc2c43)c(=O)c1=O.O=c1c(O)c(O)c(=O)c1=O.[I-]
InChIInChI=1S/C55H47N3O3S.C20H26N.C17H9NO4.2C8H18.C5H2O5.HI/c1-4-5-6-7-8-9-31-57-47-28-27-39(49-29-30-50(62-49)58(37-23-19-34(2)20-24-37)38-25-21-35(3)22-26-38)40-15-12-17-42(52(40)47)48(57)33-44-53(59)43(54(60)55(44)61)32-46-41-16-10-13-36-14-11-18-45(56-46)51(36)41;1-3-4-5-6-7-8-15-21-16(2)18-13-9-11-17-12-10-14-19(21)20(17)18;19-14-10(15(20)17(22)16(14)21)7-12-9-5-1-3-8-4-2-6-11(18-12)13(8)9;2*1-3-5-7-8-6-4-2;6-1-2(7)4(9)5(10)3(1)8;/h10-30,32-33H,4-9,31H2,1-3H3,(H,59,61);9-14H,3-8,15H2,1-2H3;1-7,18-19H;2*3-8H2,1-2H3;6-7H;1H/q;+1;;;;;
InChIKeyAQOWGSBCBYTPIU-UHFFFAOYSA-N
MW1900.20 g/mol
LogP19.55
Rot. Bonds31

About (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide

(5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide (PubChem CID 163833199) has the molecular formula C113H121IN5O12S+ and a molecular weight of 1900.20 g/mol. Its IUPAC name is (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide.

Molecular Properties

Compound Name(5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide
PubChem CID163833199
Molecular FormulaC113H121IN5O12S+
Molecular Weight1900.20 g/mol
Exact Mass1898.78
IUPAC Name(5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide
SMILESCCCCCCCC.CCCCCCCC.CCCCCCCC[N+]1=C(/C=C2\C(=O)C(=O)C(/C=C3/[NH2+]c4cccc5cccc3c45)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23.CCCCCCCC[N+]1=C(C)c2cccc3cccc1c23.O=c1c(O)c(C=c2[nH]c3cccc4cccc2c43)c(=O)c1=O.O=c1c(O)c(O)c(=O)c1=O.[I-]
InChIInChI=1S/C55H47N3O3S.C20H26N.C17H9NO4.2C8H18.C5H2O5.HI/c1-4-5-6-7-8-9-31-57-47-28-27-39(49-29-30-50(62-49)58(37-23-19-34(2)20-24-37)38-25-21-35(3)22-26-38)40-15-12-17-42(52(40)47)48(57)33-44-53(59)43(54(60)55(44)61)32-46-41-16-10-13-36-14-11-18-45(56-46)51(36)41;1-3-4-5-6-7-8-15-21-16(2)18-13-9-11-17-12-10-14-19(21)20(17)18;19-14-10(15(20)17(22)16(14)21)7-12-9-5-1-3-8-4-2-6-11(18-12)13(8)9;2*1-3-5-7-8-6-4-2;6-1-2(7)4(9)5(10)3(1)8;/h10-30,32-33H,4-9,31H2,1-3H3,(H,59,61);9-14H,3-8,15H2,1-2H3;1-7,18-19H;2*3-8H2,1-2H3;6-7H;1H/q;+1;;;;;
InChIKeyAQOWGSBCBYTPIU-UHFFFAOYSA-N
XLogP19.55
TPSA261.97 Ų
H-Bond Donors5
H-Bond Acceptors14
Rotatable Bonds31
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001900.20
LogP ≤ 519.55
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

Analyze (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide?
The IUPAC name of (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide (CID 163833199) is (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide.
What is the SMILES notation for (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide?
The canonical SMILES for (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide is CCCCCCCC.CCCCCCCC.CCCCCCCC[N+]1=C(/C=C2\C(=O)C(=O)C(/C=C3/[NH2+]c4cccc5cccc3c45)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23.CCCCCCCC[N+]1=C(C)c2cccc3cccc1c23.O=c1c(O)c(C=c2[nH]c3cccc4cccc2c43)c(=O)c1=O.O=c1c(O)c(O)c(=O)c1=O.[I-].
What is the InChIKey of (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide?
The InChIKey is AQOWGSBCBYTPIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N3O3S.C20H26N.C17H9NO4.2C8H18.C5H2O5.HI/c1-4-5-6-7-8-9-31-57-47-28-27-39(49-29-30-50(62-49)58(37-23-19-34(2)20-24-37)38-25-21-35(3)22-26-38)40-15-12-17-42(52(40)47)48(57)33-44-53(59)43(54(60)55(44)61)32-46-41-16-10-13-36-14-11-18-45(56-46)51(36)41;1-3-4-5-6-7-8-15-21-16(2)18-13-9-11-17-12-10-14-19(21)20(17)18;19-14-10(15(20)17(22)16(14)21)7-12-9-5-1-3-8-4-2-6-11(18-12)13(8)9;2*1-3-5-7-8-6-4-2;6-1-2(7)4(9)5(10)3(1)8;/h10-30,32-33H,4-9,31H2,1-3H3,(H,59,61);9-14H,3-8,15H2,1-2H3;1-7,18-19H;2*3-8H2,1-2H3;6-7H;1H/q;+1;;;;;.
What are the key properties of (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide?
(5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide has a molecular weight of 1900.20 g/mol, XLogP of 19.55, 31 rotatable bonds, 5 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(E)-1H-benzo[cd]indol-1-ium-2-ylidenemethyl]-5-[[6-[5-(4-methyl-N-(4-methylphenyl)anilino)thiophen-2-yl]-1-octylbenzo[cd]indol-1-ium-2-yl]methylidene]-3,4-dioxocyclopenten-1-olate;4-(1H-benzo[cd]indol-2-ylidenemethyl)-5-hydroxycyclopent-4-ene-1,2,3-trione;4,5-dihydroxycyclopent-4-ene-1,2,3-trione;2-methyl-1-octylbenzo[cd]indol-1-ium;bis(octane);iodide is sourced from PubChem (CID 163833199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).