(4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine

C45H47N2O2S2+ — CID 164685581

IUPAC(4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine
SMILESCCN(CC)c1ccc2c(c1)SC(c1ccc(OC)cc1)=C/C2=C/C=C/C=C/c1cc(-c2ccc(OC)cc2)[s+]c2cc(N(CC)CC)ccc12
InChIInChI=1S/C45H47N2O2S2/c1-7-46(8-2)36-20-26-40-34(28-42(50-44(40)30-36)32-16-22-38(48-5)23-17-32)14-12-11-13-15-35-29-43(33-18-24-39(49-6)25-19-33)51-45-31-37(21-27-41(35)45)47(9-3)10-4/h11-31H,7-10H2,1-6H3/q+1
InChIKeyUIKTVQHYNMZPBH-UHFFFAOYSA-N
MW712.02 g/mol
LogP12.36
Rot. Bonds13

About (4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine

(4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine (PubChem CID 164685581) has the molecular formula C45H47N2O2S2+ and a molecular weight of 712.02 g/mol. Its IUPAC name is (4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine.

Molecular Properties

Compound Name(4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine
PubChem CID164685581
Molecular FormulaC45H47N2O2S2+
Molecular Weight712.02 g/mol
Exact Mass711.31
IUPAC Name(4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine
SMILESCCN(CC)c1ccc2c(c1)SC(c1ccc(OC)cc1)=C/C2=C/C=C/C=C/c1cc(-c2ccc(OC)cc2)[s+]c2cc(N(CC)CC)ccc12
InChIInChI=1S/C45H47N2O2S2/c1-7-46(8-2)36-20-26-40-34(28-42(50-44(40)30-36)32-16-22-38(48-5)23-17-32)14-12-11-13-15-35-29-43(33-18-24-39(49-6)25-19-33)51-45-31-37(21-27-41(35)45)47(9-3)10-4/h11-31H,7-10H2,1-6H3/q+1
InChIKeyUIKTVQHYNMZPBH-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': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'charged_oxygen_or_sulfur_atoms', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

1-[2-(4-Methoxyphenyl)-1-benzothiophen-3-yl]piperidine
CID 12190200
3-N-(4-fluorophenyl)-3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyldibenzothiophene-3,7-diamine
CID 23593202
3-N-methyl-7-N-[4-(4-methylphenoxy)phenyl]-7-N-phenyl-3-N-[4-(trifluoromethyl)phenyl]dibenzothiophene-3,7-diamine
CID 23593338
(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
N,N-diethyl-2-(4-methoxyphenyl)-4-methylthiochromenylium-6-amine
CID 164685576
N,N-dibutyl-4-[(E)-2-[3-[(E)-2-[7-(dibutylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]ethenyl]-4-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methoxy]phenyl]ethenyl]-2-(4-methoxyphenyl)thiochromenylium-7-amine
CID 164685580
(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
4-[2-(3-methoxythioxanthen-10-ium-9-yl)ethynyl]-N,N-dimethylaniline perchlorate
CID 176441437
8-methoxy-N,N-dimethyl-9-(1-methylpiperidin-4-ylidene)thioxanthen-3-amine
CID 10126235
N-butyl-2-(4-methoxyphenyl)-N-methyl-1-benzothiophen-3-amine
CID 21315906
4-(6-methoxy-1-benzothiophen-2-yl)-N,N-dimethylaniline
CID 46947166
5-[(1Z,3E)-4-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-N-(4-methoxyphenyl)anilino]-1-methylsulfanylbuta-1,3-dienyl]-N-[4-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]phenyl]-N-(4-methoxyphenyl)thiophen-2-amine
CID 88948439

Frequently Asked Questions

What is the IUPAC name of (4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine?
The IUPAC name of (4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine (CID 164685581) is (4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine.
What is the SMILES notation for (4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine?
The canonical SMILES for (4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine is CCN(CC)c1ccc2c(c1)SC(c1ccc(OC)cc1)=C/C2=C/C=C/C=C/c1cc(-c2ccc(OC)cc2)[s+]c2cc(N(CC)CC)ccc12.
What is the InChIKey of (4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine?
The InChIKey is UIKTVQHYNMZPBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H47N2O2S2/c1-7-46(8-2)36-20-26-40-34(28-42(50-44(40)30-36)32-16-22-38(48-5)23-17-32)14-12-11-13-15-35-29-43(33-18-24-39(49-6)25-19-33)51-45-31-37(21-27-41(35)45)47(9-3)10-4/h11-31H,7-10H2,1-6H3/q+1.
What are the key properties of (4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine?
(4Z)-4-[(2E,4E)-5-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-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-[7-(diethylamino)-2-(4-methoxyphenyl)thiochromenylium-4-yl]penta-2,4-dienylidene]-N,N-diethyl-2-(4-methoxyphenyl)thiochromen-7-amine is sourced from PubChem (CID 164685581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).