(4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

C38H36N2O2 — CID 59885201

IUPAC(4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C38H36N2O2/c1-7-39-29-19-17-23-13-9-11-15-25(23)33(29)37(3,4)31(39)21-27-35(41)28(36(27)42)22-32-38(5,6)34-26-16-12-10-14-24(26)18-20-30(34)40(32)8-2/h9-22H,7-8H2,1-6H3
InChIKeyMTUAVWHNWIDGSM-UHFFFAOYSA-N
MW552.72 g/mol
LogP7.21
Rot. Bonds4

About (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate

(4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (PubChem CID 59885201) has the molecular formula C38H36N2O2 and a molecular weight of 552.72 g/mol. Its IUPAC name is (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.

Molecular Properties

Compound Name(4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
PubChem CID59885201
Molecular FormulaC38H36N2O2
Molecular Weight552.72 g/mol
Exact Mass552.28
IUPAC Name(4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate
SMILESCCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21
InChIInChI=1S/C38H36N2O2/c1-7-39-29-19-17-23-13-9-11-15-25(23)33(29)37(3,4)31(39)21-27-35(41)28(36(27)42)22-32-38(5,6)34-26-16-12-10-14-24(26)18-20-30(34)40(32)8-2/h9-22H,7-8H2,1-6H3
InChIKeyMTUAVWHNWIDGSM-UHFFFAOYSA-N
XLogP7.21
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500552.72
LogP ≤ 57.21
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'}

Analyze (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The IUPAC name of (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate (CID 59885201) is (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate.
What is the SMILES notation for (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The canonical SMILES for (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is CCN1/C(=C/C2=C([O-])/C(=C/C3=[N+](CC)c4ccc5ccccc5c4C3(C)C)C2=O)C(C)(C)c2c1ccc1ccccc21.
What is the InChIKey of (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
The InChIKey is MTUAVWHNWIDGSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H36N2O2/c1-7-39-29-19-17-23-13-9-11-15-25(23)33(29)37(3,4)31(39)21-27-35(41)28(36(27)42)22-32-38(5,6)34-26-16-12-10-14-24(26)18-20-30(34)40(32)8-2/h9-22H,7-8H2,1-6H3.
What are the key properties of (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate?
(4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate has a molecular weight of 552.72 g/mol, XLogP of 7.21, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(3-ethyl-1,1-dimethylbenzo[e]indol-3-ium-2-yl)methylidene]-2-[(E)-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)methyl]-3-oxocyclobuten-1-olate is sourced from PubChem (CID 59885201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).