tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium

C62H62N4O6 — CID 101183391

IUPACtert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(/C(=C(/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)c3cccc([N+](=O)C(C)(C)C)c3)c3cccc(N([O-])C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C62H62N4O6/c1-61(2,3)65(67)53-15-11-13-45(41-53)59(43-17-21-47(22-18-43)63(49-25-33-55(69-7)34-26-49)50-27-35-56(70-8)36-28-50)60(46-14-12-16-54(42-46)66(68)62(4,5)6)44-19-23-48(24-20-44)64(51-29-37-57(71-9)38-30-51)52-31-39-58(72-10)40-32-52/h11-42H,1-10H3/b60-59+
InChIKeyWMFIKQRTMWXYFB-BCLHHTJESA-N
MW959.20 g/mol
LogP15.98
Rot. Bonds16

About tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium

tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium (PubChem CID 101183391) has the molecular formula C62H62N4O6 and a molecular weight of 959.20 g/mol. Its IUPAC name is tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium.

Molecular Properties

Compound Nametert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium
PubChem CID101183391
Molecular FormulaC62H62N4O6
Molecular Weight959.20 g/mol
Exact Mass958.47
IUPAC Nametert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium
SMILESCOc1ccc(N(c2ccc(OC)cc2)c2ccc(/C(=C(/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)c3cccc([N+](=O)C(C)(C)C)c3)c3cccc(N([O-])C(C)(C)C)c3)cc2)cc1
InChIInChI=1S/C62H62N4O6/c1-61(2,3)65(67)53-15-11-13-45(41-53)59(43-17-21-47(22-18-43)63(49-25-33-55(69-7)34-26-49)50-27-35-56(70-8)36-28-50)60(46-14-12-16-54(42-46)66(68)62(4,5)6)44-19-23-48(24-20-44)64(51-29-37-57(71-9)38-30-51)52-31-39-58(72-10)40-32-52/h11-42H,1-10H3/b60-59+
InChIKeyWMFIKQRTMWXYFB-BCLHHTJESA-N
XLogP15.98
TPSA89.78 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds16
Heavy Atoms72
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500959.20
LogP ≤ 515.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Related Compounds

CID 100946403
CID 100946403
4-(3-methoxy-N-(3-methoxyphenyl)anilino)benzoic acid
CID 139957869
4-[(Z)-1,2-bis[4-[tert-butyl-[tert-butyl(dimethyl)silyl]oxyamino]phenyl]-2-[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]-N,N-bis(4-methoxyphenyl)aniline
CID 101204685
N-ethyl-N-[2-(4-methoxyanilino)-2-oxoethyl]-3-nitrobenzamide
CID 9094852
6-[(E)-1,2-diphenyl-2-[6-(N-phenylanilino)naphthalen-2-yl]ethenyl]-N,N-diphenylnaphthalen-2-amine
CID 58667564
1-N,4-N-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]-1-N,4-N-diphenylbenzene-1,4-diamine
CID 132507926
1-N,1-N,4-N,4-N-tetrakis(4-methoxyphenyl)benzene-1,4-diamine
CID 18996647
[4-[2,2-bis(4-methoxyphenyl)-1-phenylethenyl]phenyl]-phenylmethanone
CID 134955229
[4-[(4-methoxyphenyl)sulfonyl-methylamino]phenyl] 3-nitrobenzoate
CID 71904213
3-methoxy-N-(4-methoxyphenyl)-N-phenylbenzamide
CID 23582269
3-(N-[4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-[N-(3-carboxyphenyl)-4-(N-(3-carboxyphenyl)anilino)anilino]anilino]anilino]phenyl]anilino)benzoic acid
CID 101061815
1-N,1-N,4-N,4-N-tetrakis(3-methoxyphenyl)benzene-1,4-diamine
CID 22900292

Frequently Asked Questions

What is the IUPAC name of tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium?
The IUPAC name of tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium (CID 101183391) is tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium.
What is the SMILES notation for tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium?
The canonical SMILES for tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium is COc1ccc(N(c2ccc(OC)cc2)c2ccc(/C(=C(/c3ccc(N(c4ccc(OC)cc4)c4ccc(OC)cc4)cc3)c3cccc([N+](=O)C(C)(C)C)c3)c3cccc(N([O-])C(C)(C)C)c3)cc2)cc1.
What is the InChIKey of tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium?
The InChIKey is WMFIKQRTMWXYFB-BCLHHTJESA-N. The full InChI is InChI=1S/C62H62N4O6/c1-61(2,3)65(67)53-15-11-13-45(41-53)59(43-17-21-47(22-18-43)63(49-25-33-55(69-7)34-26-49)50-27-35-56(70-8)36-28-50)60(46-14-12-16-54(42-46)66(68)62(4,5)6)44-19-23-48(24-20-44)64(51-29-37-57(71-9)38-30-51)52-31-39-58(72-10)40-32-52/h11-42H,1-10H3/b60-59+.
What are the key properties of tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium?
tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium has a molecular weight of 959.20 g/mol, XLogP of 15.98, 16 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl-[3-[(E)-2-[3-[tert-butyl(oxido)amino]phenyl]-1,2-bis[4-(4-methoxy-N-(4-methoxyphenyl)anilino)phenyl]ethenyl]phenyl]-oxoazanium is sourced from PubChem (CID 101183391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).