(4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C52H16N2O2 — CID 22886056

IUPAC(4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESC#CC#CC#CC#CC#CC#Cn1/c(=C/C2=C([O-])/C(=C\C3=[N+](C#CC#CC#CC#CC#CC#C)c4cccc5cccc3c45)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C52H16N2O2/c1-3-5-7-9-11-13-15-17-19-21-35-53-45-33-25-29-39-27-23-31-41(49(39)45)47(53)37-43-51(55)44(52(43)56)38-48-42-32-24-28-40-30-26-34-46(50(40)42)54(48)36-22-20-18-16-14-12-10-8-6-4-2/h1-2,23-34,37-38H
InChIKeyXOYXWOHAURPUNT-UHFFFAOYSA-N
MW700.71 g/mol
LogP3.78
Rot. Bonds2

About (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 22886056) has the molecular formula C52H16N2O2 and a molecular weight of 700.71 g/mol. Its IUPAC name is (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID22886056
Molecular FormulaC52H16N2O2
Molecular Weight700.71 g/mol
Exact Mass700.12
IUPAC Name(4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESC#CC#CC#CC#CC#CC#Cn1/c(=C/C2=C([O-])/C(=C\C3=[N+](C#CC#CC#CC#CC#CC#C)c4cccc5cccc3c45)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C52H16N2O2/c1-3-5-7-9-11-13-15-17-19-21-35-53-45-33-25-29-39-27-23-31-41(49(39)45)47(53)37-43-51(55)44(52(43)56)38-48-42-32-24-28-40-30-26-34-46(50(40)42)54(48)36-22-20-18-16-14-12-10-8-6-4-2/h1-2,23-34,37-38H
InChIKeyXOYXWOHAURPUNT-UHFFFAOYSA-N
XLogP3.78
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500700.71
LogP ≤ 53.78
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 22886056) is (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is C#CC#CC#CC#CC#CC#Cn1/c(=C/C2=C([O-])/C(=C\C3=[N+](C#CC#CC#CC#CC#CC#C)c4cccc5cccc3c45)C2=O)c2cccc3cccc1c32.
What is the InChIKey of (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is XOYXWOHAURPUNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H16N2O2/c1-3-5-7-9-11-13-15-17-19-21-35-53-45-33-25-29-39-27-23-31-41(49(39)45)47(53)37-43-51(55)44(52(43)56)38-48-42-32-24-28-40-30-26-34-46(50(40)42)54(48)36-22-20-18-16-14-12-10-8-6-4-2/h1-2,23-34,37-38H.
What are the key properties of (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 700.71 g/mol, XLogP of 3.78, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4E)-4-[(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-dodeca-1,3,5,7,9,11-hexaynylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 22886056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).