[(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium

C32H26N2O2+2 — CID 20743234

IUPAC[(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium
SMILESCCn1/c(=C/C2=C([OH2+])/C(=C/C3=[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+2
InChIKeyXXXYLBAYUBEGQM-UHFFFAOYSA-P
MW470.57 g/mol
LogP5.12
Rot. Bonds4

About [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium

[(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium (PubChem CID 20743234) has the molecular formula C32H26N2O2+2 and a molecular weight of 470.57 g/mol. Its IUPAC name is [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium.

Molecular Properties

Compound Name[(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium
PubChem CID20743234
Molecular FormulaC32H26N2O2+2
Molecular Weight470.57 g/mol
Exact Mass470.20
IUPAC Name[(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium
SMILESCCn1/c(=C/C2=C([OH2+])/C(=C/C3=[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+2
InChIKeyXXXYLBAYUBEGQM-UHFFFAOYSA-P
XLogP5.12
TPSA47.91 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500470.57
LogP ≤ 55.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium?
The IUPAC name of [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium (CID 20743234) is [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium.
What is the SMILES notation for [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium?
The canonical SMILES for [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium is CCn1/c(=C/C2=C([OH2+])/C(=C/C3=[N+](CC)c4cccc5cccc3c45)C2=O)c2cccc3cccc1c32.
What is the InChIKey of [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium?
The InChIKey is XXXYLBAYUBEGQM-UHFFFAOYSA-P. 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+2.
What are the key properties of [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium?
[(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium has a molecular weight of 470.57 g/mol, XLogP of 5.12, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(4Z)-4-[(1-ethylbenzo[cd]indol-1-ium-2-yl)methylidene]-2-[(E)-(1-ethylbenzo[cd]indol-2-ylidene)methyl]-3-oxocyclobuten-1-yl]oxidanium is sourced from PubChem (CID 20743234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).