4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline

C62H63BF2N4O6 — CID 53359888

IUPAC4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline
SMILESCOCCOCCOCCOc1ccc(C2=C3C(C)=C(C#Cc4ccc(N(C)C)cc4)C(/C=C/c4ccc(OC)cc4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc(OC)cc4)c(C#Cc4ccc(N(C)C)cc4)c(C)c32)cc1
InChIInChI=1S/C62H63BF2N4O6/c1-44-56(34-18-46-10-24-51(25-11-46)66(3)4)58(36-20-48-14-28-53(71-8)29-15-48)68-61(44)60(50-22-32-55(33-23-50)75-43-42-74-41-40-73-39-38-70-7)62-45(2)57(35-19-47-12-26-52(27-13-47)67(5)6)59(69(62)63(68,64)65)37-21-49-16-30-54(72-9)31-17-49/h10-17,20-33,36-37H,38-43H2,1-9H3/b36-20+,37-21+
InChIKeyKCHXIHVQQJLVJR-UHQZYLKYSA-N
MW1009.02 g/mol
LogP11.12
Rot. Bonds19

About 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline

4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline (PubChem CID 53359888) has the molecular formula C62H63BF2N4O6 and a molecular weight of 1009.02 g/mol. Its IUPAC name is 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline
PubChem CID53359888
Molecular FormulaC62H63BF2N4O6
Molecular Weight1009.02 g/mol
Exact Mass1008.48
IUPAC Name4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline
SMILESCOCCOCCOCCOc1ccc(C2=C3C(C)=C(C#Cc4ccc(N(C)C)cc4)C(/C=C/c4ccc(OC)cc4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc(OC)cc4)c(C#Cc4ccc(N(C)C)cc4)c(C)c32)cc1
InChIInChI=1S/C62H63BF2N4O6/c1-44-56(34-18-46-10-24-51(25-11-46)66(3)4)58(36-20-48-14-28-53(71-8)29-15-48)68-61(44)60(50-22-32-55(33-23-50)75-43-42-74-41-40-73-39-38-70-7)62-45(2)57(35-19-47-12-26-52(27-13-47)67(5)6)59(69(62)63(68,64)65)37-21-49-16-30-54(72-9)31-17-49/h10-17,20-33,36-37H,38-43H2,1-9H3/b36-20+,37-21+
InChIKeyKCHXIHVQQJLVJR-UHQZYLKYSA-N
XLogP11.12
TPSA69.80 Ų
H-Bond Donors
H-Bond Acceptors9
Rotatable Bonds19
Heavy Atoms75
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001009.02
LogP ≤ 511.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

Analyze 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline with MolForge

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Related Compounds

N,N-dibutyl-4-[2-[11-[2-[4-(dibutylamino)phenyl]ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-8-[3,4,5-tris[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]aniline
CID 57407780
tert-butyl 2-[2-[2-[2-[3-[4-[5,11-bis[2-(3',6'-diacetyloxy-3-oxospiro[2-benzofuran-1,9'-xanthene]-5-yl)ethynyl]-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl]phenyl]prop-2-ynoxy]ethoxy]ethoxy]ethoxy]acetate
CID 53375827
[2-[2-(diethylcarbamoyloxy)-4-(dimethylamino)phenyl]-5-(5,11-diethyl-2,2-difluoro-4,6,10,12-tetramethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaen-8-yl)phenyl] N,N-diethylcarbamate
CID 73058233
4-[2-(4-ethoxyphenyl)ethenyl]-N,N-dimethylaniline
CID 67837040
(1Z,3Z,5Z,7Z)-1,2,5,6-tetrakis(4-methoxyphenyl)-3,4,7,8-tetrakis[2-(4-methoxyphenyl)ethynyl]cycloocta-1,3,5,7-tetraene
CID 101073094
1-[2-(4-decoxyphenyl)ethynyl]-3,5-bis[2-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]ethynyl]benzene
CID 101486311
4-[2-(6-methoxy-1-methylquinolin-1-ium-2-yl)ethenyl]-N,N-dimethylaniline
CID 74830862
N,N-dimethyl-4-[2-[6-[2-[2-[2-[2-[2-[2-[2-(2,2,2-trifluoroethoxy)ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]ethoxy]-1,3-benzoxazol-2-yl]ethenyl]aniline
CID 78144648
[4-[2-[4-[2-(2-hydroxyethoxy)ethoxy]phenyl]ethenyl]phenyl]-methylcarbamic acid
CID 141149139
4-[2-[6-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]naphthalen-2-yl]ethynyl]pyridine-2,6-dicarboxylic acid
CID 102029205
4-[(E)-2-[4-[2-[2-[4-[(E)-2-(4-aminophenyl)ethenyl]phenoxy]ethoxy]ethoxy]phenyl]ethenyl]aniline
CID 154936794
1-(2-methoxyethoxy)-4-(3-methylbut-1-enyl)benzene
CID 76670582

Frequently Asked Questions

What is the IUPAC name of 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline?
The IUPAC name of 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline (CID 53359888) is 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline is COCCOCCOCCOc1ccc(C2=C3C(C)=C(C#Cc4ccc(N(C)C)cc4)C(/C=C/c4ccc(OC)cc4)=[N+]3[B-](F)(F)n3c(/C=C/c4ccc(OC)cc4)c(C#Cc4ccc(N(C)C)cc4)c(C)c32)cc1.
What is the InChIKey of 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline?
The InChIKey is KCHXIHVQQJLVJR-UHQZYLKYSA-N. The full InChI is InChI=1S/C62H63BF2N4O6/c1-44-56(34-18-46-10-24-51(25-11-46)66(3)4)58(36-20-48-14-28-53(71-8)29-15-48)68-61(44)60(50-22-32-55(33-23-50)75-43-42-74-41-40-73-39-38-70-7)62-45(2)57(35-19-47-12-26-52(27-13-47)67(5)6)59(69(62)63(68,64)65)37-21-49-16-30-54(72-9)31-17-49/h10-17,20-33,36-37H,38-43H2,1-9H3/b36-20+,37-21+.
What are the key properties of 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline?
4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline has a molecular weight of 1009.02 g/mol, XLogP of 11.12, 19 rotatable bonds, 0 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[2-[11-[2-[4-(dimethylamino)phenyl]ethynyl]-2,2-difluoro-8-[4-[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]phenyl]-4,12-bis[(E)-2-(4-methoxyphenyl)ethenyl]-6,10-dimethyl-1-aza-3-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-3,5,7,9,11-pentaen-5-yl]ethynyl]-N,N-dimethylaniline is sourced from PubChem (CID 53359888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).