(4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine

C45H47N2O2S2+ — CID 164685582

IUPAC(4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine
SMILESCCN(CC)c1ccc2c(c1)/C(=C\C=C\C=C\c1cc(-c3ccc(OC)cc3)[s+]c3ccc(N(CC)CC)cc13)C=C(c1ccc(OC)cc1)S2
InChIInChI=1S/C45H47N2O2S2/c1-7-46(8-2)36-20-26-42-40(30-36)34(28-44(50-42)32-16-22-38(48-5)23-17-32)14-12-11-13-15-35-29-45(33-18-24-39(49-6)25-19-33)51-43-27-21-37(31-41(35)43)47(9-3)10-4/h11-31H,7-10H2,1-6H3/q+1
InChIKeyXUHTXNDLOHWDBP-UHFFFAOYSA-N
MW712.02 g/mol
LogP12.36
Rot. Bonds13

About (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine

(4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine (PubChem CID 164685582) has the molecular formula C45H47N2O2S2+ and a molecular weight of 712.02 g/mol. Its IUPAC name is (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine.

Molecular Properties

Compound Name(4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine
PubChem CID164685582
Molecular FormulaC45H47N2O2S2+
Molecular Weight712.02 g/mol
Exact Mass711.31
IUPAC Name(4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine
SMILESCCN(CC)c1ccc2c(c1)/C(=C\C=C\C=C\c1cc(-c3ccc(OC)cc3)[s+]c3ccc(N(CC)CC)cc13)C=C(c1ccc(OC)cc1)S2
InChIInChI=1S/C45H47N2O2S2/c1-7-46(8-2)36-20-26-42-40(30-36)34(28-44(50-42)32-16-22-38(48-5)23-17-32)14-12-11-13-15-35-29-45(33-18-24-39(49-6)25-19-33)51-43-27-21-37(31-41(35)43)47(9-3)10-4/h11-31H,7-10H2,1-6H3/q+1
InChIKeyXUHTXNDLOHWDBP-UHFFFAOYSA-N
XLogP12.36
TPSA24.94 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds13
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.02
LogP ≤ 512.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine with MolForge

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Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine?
The IUPAC name of (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine (CID 164685582) is (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine.
What is the SMILES notation for (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine?
The canonical SMILES for (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine is CCN(CC)c1ccc2c(c1)/C(=C\C=C\C=C\c1cc(-c3ccc(OC)cc3)[s+]c3ccc(N(CC)CC)cc13)C=C(c1ccc(OC)cc1)S2.
What is the InChIKey of (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine?
The InChIKey is XUHTXNDLOHWDBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N2O2S2/c1-7-46(8-2)36-20-26-42-40(30-36)34(28-44(50-42)32-16-22-38(48-5)23-17-32)14-12-11-13-15-35-29-45(33-18-24-39(49-6)25-19-33)51-43-27-21-37(31-41(35)43)47(9-3)10-4/h11-31H,7-10H2,1-6H3/q+1.
What are the key properties of (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine?
(4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine has a molecular weight of 712.02 g/mol, XLogP of 12.36, 13 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4Z)-4-[(2E,4E)-5-[6-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-6-amine is sourced from PubChem (CID 164685582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).