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

C71H83BN2O5S2+2 — CID 164685580

IUPACN,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
SMILESCCCCN(CCCC)c1ccc2c(/C=C/c3ccc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c(/C=C/c4cc(-c5ccc(OC)cc5)[s+]c5cc(N(CCCC)CCCC)ccc45)c3)cc(-c3ccc(OC)cc3)[s+]c2c1
InChIInChI=1S/C71H83BN2O5S2/c1-11-15-41-73(42-16-12-2)59-32-38-63-55(46-66(80-68(63)48-59)53-26-34-61(75-9)35-27-53)23-19-51-22-40-65(77-50-52-20-30-58(31-21-52)72-78-70(5,6)71(7,8)79-72)57(45-51)25-24-56-47-67(54-28-36-62(76-10)37-29-54)81-69-49-60(33-39-64(56)69)74(43-17-13-3)44-18-14-4/h19-40,45-49H,11-18,41-44,50H2,1-10H3/q+2/b23-19+,25-24+
InChIKeyKQXWEINJHWTAFM-JRZMRYEWSA-N
MW1119.40 g/mol
LogP19.06
Rot. Bonds26

About 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

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 (PubChem CID 164685580) has the molecular formula C71H83BN2O5S2+2 and a molecular weight of 1119.40 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID164685580
Molecular FormulaC71H83BN2O5S2+2
Molecular Weight1119.40 g/mol
Exact Mass1118.58
IUPAC NameN,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
SMILESCCCCN(CCCC)c1ccc2c(/C=C/c3ccc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c(/C=C/c4cc(-c5ccc(OC)cc5)[s+]c5cc(N(CCCC)CCCC)ccc45)c3)cc(-c3ccc(OC)cc3)[s+]c2c1
InChIInChI=1S/C71H83BN2O5S2/c1-11-15-41-73(42-16-12-2)59-32-38-63-55(46-66(80-68(63)48-59)53-26-34-61(75-9)35-27-53)23-19-51-22-40-65(77-50-52-20-30-58(31-21-52)72-78-70(5,6)71(7,8)79-72)57(45-51)25-24-56-47-67(54-28-36-62(76-10)37-29-54)81-69-49-60(33-39-64(56)69)74(43-17-13-3)44-18-14-4/h19-40,45-49H,11-18,41-44,50H2,1-10H3/q+2/b23-19+,25-24+
InChIKeyKQXWEINJHWTAFM-JRZMRYEWSA-N
XLogP19.06
TPSA52.63 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds26
Heavy Atoms81
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001119.40
LogP ≤ 519.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(CCCC)c1ccc2c(/C=C/c3ccc(OCc4ccc(B5OC(C)(C)C(C)(C)O5)cc4)c(/C=C/c4cc(-c5ccc(OC)cc5)[s+]c5cc(N(CCCC)CCCC)ccc45)c3)cc(-c3ccc(OC)cc3)[s+]c2c1.
What is the InChIKey of 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?
The InChIKey is KQXWEINJHWTAFM-JRZMRYEWSA-N. The full InChI is InChI=1S/C71H83BN2O5S2/c1-11-15-41-73(42-16-12-2)59-32-38-63-55(46-66(80-68(63)48-59)53-26-34-61(75-9)35-27-53)23-19-51-22-40-65(77-50-52-20-30-58(31-21-52)72-78-70(5,6)71(7,8)79-72)57(45-51)25-24-56-47-67(54-28-36-62(76-10)37-29-54)81-69-49-60(33-39-64(56)69)74(43-17-13-3)44-18-14-4/h19-40,45-49H,11-18,41-44,50H2,1-10H3/q+2/b23-19+,25-24+.
What are the key properties of 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?
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 has a molecular weight of 1119.40 g/mol, XLogP of 19.06, 26 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 164685580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).