4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

C32H25N2O2+ — CID 20743235

IUPAC4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCn1c(=CC2=C(O)C(=CC3=[N+](CC)c4cccc5cccc3c45)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C32H24N2O2/c1-3-33-25-15-7-11-19-9-5-13-21(29(19)25)27(33)17-23-31(35)24(32(23)36)18-28-22-14-6-10-20-12-8-16-26(30(20)22)34(28)4-2/h5-18H,3-4H2,1-2H3/p+1
InChIKeyXXXYLBAYUBEGQM-UHFFFAOYSA-O
MW469.56 g/mol
LogP5.95
Rot. Bonds4

About 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one

4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (PubChem CID 20743235) has the molecular formula C32H25N2O2+ and a molecular weight of 469.56 g/mol. Its IUPAC name is 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.

Molecular Properties

Compound Name4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
PubChem CID20743235
Molecular FormulaC32H25N2O2+
Molecular Weight469.56 g/mol
Exact Mass469.19
IUPAC Name4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one
SMILESCCn1c(=CC2=C(O)C(=CC3=[N+](CC)c4cccc5cccc3c45)C2=O)c2cccc3cccc1c32
InChIInChI=1S/C32H24N2O2/c1-3-33-25-15-7-11-19-9-5-13-21(29(19)25)27(33)17-23-31(35)24(32(23)36)18-28-22-14-6-10-20-12-8-16-26(30(20)22)34(28)4-2/h5-18H,3-4H2,1-2H3/p+1
InChIKeyXXXYLBAYUBEGQM-UHFFFAOYSA-O
XLogP5.95
TPSA45.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500469.56
LogP ≤ 55.95
H-Bond Donors ≤ 51
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 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The IUPAC name of 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one (CID 20743235) is 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one.
What is the SMILES notation for 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The canonical SMILES for 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is CCn1c(=CC2=C(O)C(=CC3=[N+](CC)c4cccc5cccc3c45)C2=O)c2cccc3cccc1c32.
What is the InChIKey of 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
The InChIKey is XXXYLBAYUBEGQM-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H24N2O2/c1-3-33-25-15-7-11-19-9-5-13-21(29(19)25)27(33)17-23-31(35)24(32(23)36)18-28-22-14-6-10-20-12-8-16-26(30(20)22)34(28)4-2/h5-18H,3-4H2,1-2H3/p+1.
What are the key properties of 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one?
4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one has a molecular weight of 469.56 g/mol, XLogP of 5.95, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-hydroxycyclobut-2-en-1-one is sourced from PubChem (CID 20743235), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).