(4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one

C58H65N2O3S2+ — CID 164685399

IUPAC(4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)SC(c1ccc(OC)cc1)=C/C2=C\C=C1\C=CC(=O)C(/C=C/c2cc(-c3ccc(OC)cc3)[s+]c3cc(N(CCCC)CCCC)ccc23)=C1
InChIInChI=1S/C58H65N2O3S2/c1-7-11-33-59(34-12-8-2)48-24-30-52-45(38-55(64-57(52)40-48)43-20-26-50(62-5)27-21-43)17-15-42-16-32-54(61)47(37-42)19-18-46-39-56(44-22-28-51(63-6)29-23-44)65-58-41-49(25-31-53(46)58)60(35-13-9-3)36-14-10-4/h15-32,37-41H,7-14,33-36H2,1-6H3/q+1
InChIKeyQWEYSEUNTJJIQY-UHFFFAOYSA-N
MW902.30 g/mol
LogP15.92
Rot. Bonds21

About (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one

(4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one (PubChem CID 164685399) has the molecular formula C58H65N2O3S2+ and a molecular weight of 902.30 g/mol. Its IUPAC name is (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one.

Molecular Properties

Compound Name(4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one
PubChem CID164685399
Molecular FormulaC58H65N2O3S2+
Molecular Weight902.30 g/mol
Exact Mass901.44
IUPAC Name(4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one
SMILESCCCCN(CCCC)c1ccc2c(c1)SC(c1ccc(OC)cc1)=C/C2=C\C=C1\C=CC(=O)C(/C=C/c2cc(-c3ccc(OC)cc3)[s+]c3cc(N(CCCC)CCCC)ccc23)=C1
InChIInChI=1S/C58H65N2O3S2/c1-7-11-33-59(34-12-8-2)48-24-30-52-45(38-55(64-57(52)40-48)43-20-26-50(62-5)27-21-43)17-15-42-16-32-54(61)47(37-42)19-18-46-39-56(44-22-28-51(63-6)29-23-44)65-58-41-49(25-31-53(46)58)60(35-13-9-3)36-14-10-4/h15-32,37-41H,7-14,33-36H2,1-6H3/q+1
InChIKeyQWEYSEUNTJJIQY-UHFFFAOYSA-N
XLogP15.92
TPSA42.01 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds21
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.30
LogP ≤ 515.92
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}

Analyze (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-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 (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one?
The IUPAC name of (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one (CID 164685399) is (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one.
What is the SMILES notation for (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one?
The canonical SMILES for (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one is CCCCN(CCCC)c1ccc2c(c1)SC(c1ccc(OC)cc1)=C/C2=C\C=C1\C=CC(=O)C(/C=C/c2cc(-c3ccc(OC)cc3)[s+]c3cc(N(CCCC)CCCC)ccc23)=C1.
What is the InChIKey of (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one?
The InChIKey is QWEYSEUNTJJIQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H65N2O3S2/c1-7-11-33-59(34-12-8-2)48-24-30-52-45(38-55(64-57(52)40-48)43-20-26-50(62-5)27-21-43)17-15-42-16-32-54(61)47(37-42)19-18-46-39-56(44-22-28-51(63-6)29-23-44)65-58-41-49(25-31-53(46)58)60(35-13-9-3)36-14-10-4/h15-32,37-41H,7-14,33-36H2,1-6H3/q+1.
What are the key properties of (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one?
(4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one has a molecular weight of 902.30 g/mol, XLogP of 15.92, 21 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromen-4-ylidene]ethylidene]-2-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]cyclohexa-2,5-dien-1-one is sourced from PubChem (CID 164685399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).