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

C72H103BF2N4O12 — CID 57407780

IUPACN,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
SMILESCCCCN(CCCC)c1ccc(C#CC2=C(C)C3=C(c4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c4)c4c(C)c(C#Cc5ccc(N(CCCC)CCCC)cc5)c(C)n4[B-](F)(F)[N+]3=C2C)cc1
InChIInChI=1S/C72H103BF2N4O12/c1-12-16-32-76(33-17-13-2)63-26-20-60(21-27-63)24-30-65-56(5)70-69(71-57(6)66(59(8)79(71)73(74,75)78(70)58(65)7)31-25-61-22-28-64(29-23-61)77(34-18-14-3)35-19-15-4)62-54-67(89-51-48-86-45-42-83-39-36-80-9)72(91-53-50-88-47-44-85-41-38-82-11)68(55-62)90-52-49-87-46-43-84-40-37-81-10/h20-23,26-29,54-55H,12-19,32-53H2,1-11H3
InChIKeyWBXGVOURNBAUPP-UHFFFAOYSA-N
MW1265.44 g/mol
LogP12.34
Rot. Bonds45

About 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

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 (PubChem CID 57407780) has the molecular formula C72H103BF2N4O12 and a molecular weight of 1265.44 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN,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
PubChem CID57407780
Molecular FormulaC72H103BF2N4O12
Molecular Weight1265.44 g/mol
Exact Mass1264.76
IUPAC NameN,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
SMILESCCCCN(CCCC)c1ccc(C#CC2=C(C)C3=C(c4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c4)c4c(C)c(C#Cc5ccc(N(CCCC)CCCC)cc5)c(C)n4[B-](F)(F)[N+]3=C2C)cc1
InChIInChI=1S/C72H103BF2N4O12/c1-12-16-32-76(33-17-13-2)63-26-20-60(21-27-63)24-30-65-56(5)70-69(71-57(6)66(59(8)79(71)73(74,75)78(70)58(65)7)31-25-61-22-28-64(29-23-61)77(34-18-14-3)35-19-15-4)62-54-67(89-51-48-86-45-42-83-39-36-80-9)72(91-53-50-88-47-44-85-41-38-82-11)68(55-62)90-52-49-87-46-43-84-40-37-81-10/h20-23,26-29,54-55H,12-19,32-53H2,1-11H3
InChIKeyWBXGVOURNBAUPP-UHFFFAOYSA-N
XLogP12.34
TPSA125.18 Ų
H-Bond Donors
H-Bond Acceptors15
Rotatable Bonds45
Heavy Atoms91
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001265.44
LogP ≤ 512.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1015

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 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is CCCCN(CCCC)c1ccc(C#CC2=C(C)C3=C(c4cc(OCCOCCOCCOC)c(OCCOCCOCCOC)c(OCCOCCOCCOC)c4)c4c(C)c(C#Cc5ccc(N(CCCC)CCCC)cc5)c(C)n4[B-](F)(F)[N+]3=C2C)cc1.
What is the InChIKey of 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?
The InChIKey is WBXGVOURNBAUPP-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H103BF2N4O12/c1-12-16-32-76(33-17-13-2)63-26-20-60(21-27-63)24-30-65-56(5)70-69(71-57(6)66(59(8)79(71)73(74,75)78(70)58(65)7)31-25-61-22-28-64(29-23-61)77(34-18-14-3)35-19-15-4)62-54-67(89-51-48-86-45-42-83-39-36-80-9)72(91-53-50-88-47-44-85-41-38-82-11)68(55-62)90-52-49-87-46-43-84-40-37-81-10/h20-23,26-29,54-55H,12-19,32-53H2,1-11H3.
What are the key properties of 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?
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 has a molecular weight of 1265.44 g/mol, XLogP of 12.34, 45 rotatable bonds, 0 hydrogen bond donors, and 15 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 57407780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).