(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

C55H47N3O3S — CID 162781819

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
SMILESCCCCCCCC[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/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/h10-30,32-33H,4-9,31H2,1-3H3,(H,59,61)
InChIKeyLBJNBSRTBWMQLT-UHFFFAOYSA-N
MW830.07 g/mol
LogP11.99
Rot. Bonds13

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

(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 (PubChem CID 162781819) has the molecular formula C55H47N3O3S and a molecular weight of 830.07 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.

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
PubChem CID162781819
Molecular FormulaC55H47N3O3S
Molecular Weight830.07 g/mol
Exact Mass829.33
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
SMILESCCCCCCCC[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/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/h10-30,32-33H,4-9,31H2,1-3H3,(H,59,61)
InChIKeyLBJNBSRTBWMQLT-UHFFFAOYSA-N
XLogP11.99
TPSA79.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500830.07
LogP ≤ 511.99
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 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?
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 (CID 162781819) 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.
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?
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 is 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?
The InChIKey is LBJNBSRTBWMQLT-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H47N3O3S/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/h10-30,32-33H,4-9,31H2,1-3H3,(H,59,61).
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?
(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 has a molecular weight of 830.07 g/mol, XLogP of 11.99, 13 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 is sourced from PubChem (CID 162781819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).