(5Z)-2-[(E)-1H-benzo[cd]indol-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;octane

C63H65N3O3S — CID 163451286

IUPAC(5Z)-2-[(E)-1H-benzo[cd]indol-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;octane
SMILESCCCCCCCC.CCCCCCCC[N+]1=C(/C=C2\C(=O)C(=O)C(/C=c3/[nH]c4cccc5cccc3c54)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23
InChIInChI=1S/C55H47N3O3S.C8H18/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;1-3-5-7-8-6-4-2/h10-30,32-33H,4-9,31H2,1-3H3,(H,59,61);3-8H2,1-2H3
InChIKeyBGUUMNTUZFZVSL-UHFFFAOYSA-N
MW944.30 g/mol
LogP15.36
Rot. Bonds18

About (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane

(5Z)-2-[(E)-1H-benzo[cd]indol-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;octane (PubChem CID 163451286) has the molecular formula C63H65N3O3S and a molecular weight of 944.30 g/mol. Its IUPAC name is (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane.

Molecular Properties

Compound Name(5Z)-2-[(E)-1H-benzo[cd]indol-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;octane
PubChem CID163451286
Molecular FormulaC63H65N3O3S
Molecular Weight944.30 g/mol
Exact Mass943.47
IUPAC Name(5Z)-2-[(E)-1H-benzo[cd]indol-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;octane
SMILESCCCCCCCC.CCCCCCCC[N+]1=C(/C=C2\C(=O)C(=O)C(/C=c3/[nH]c4cccc5cccc3c54)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23
InChIInChI=1S/C55H47N3O3S.C8H18/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;1-3-5-7-8-6-4-2/h10-30,32-33H,4-9,31H2,1-3H3,(H,59,61);3-8H2,1-2H3
InChIKeyBGUUMNTUZFZVSL-UHFFFAOYSA-N
XLogP15.36
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds18
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500944.30
LogP ≤ 515.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane with MolForge

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Frequently Asked Questions

What is the IUPAC name of (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane?
The IUPAC name of (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane (CID 163451286) is (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane.
What is the SMILES notation for (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane?
The canonical SMILES for (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane is CCCCCCCC.CCCCCCCC[N+]1=C(/C=C2\C(=O)C(=O)C(/C=c3/[nH]c4cccc5cccc3c54)=C2[O-])c2cccc3c(-c4ccc(N(c5ccc(C)cc5)c5ccc(C)cc5)s4)ccc1c23.
What is the InChIKey of (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane?
The InChIKey is BGUUMNTUZFZVSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N3O3S.C8H18/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;1-3-5-7-8-6-4-2/h10-30,32-33H,4-9,31H2,1-3H3,(H,59,61);3-8H2,1-2H3.
What are the key properties of (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane?
(5Z)-2-[(E)-1H-benzo[cd]indol-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;octane has a molecular weight of 944.30 g/mol, XLogP of 15.36, 18 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5Z)-2-[(E)-1H-benzo[cd]indol-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;octane is sourced from PubChem (CID 163451286), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).