bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid

C188H314BFN12O2 — CID 173423264

IUPACbis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(N(c2ccc(N(CCCCCCCC)CCCCCCCC)cc2)c2ccc(N(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)cc2)cc1.CCCCCCCCN(CCCCCCCC)c1ccc(N(c2ccc(N(CCCCCCCC)CCCCCCCC)cc2)c2ccc(N(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)cc2)cc1.OB(O)F
InChIInChI=1S/2C94H156N6.BFH2O2/c2*1-9-17-25-33-41-49-77-95(78-50-42-34-26-18-10-2)85-57-65-89(66-58-85)99(90-67-59-86(60-68-90)96(79-51-43-35-27-19-11-3)80-52-44-36-28-20-12-4)93-73-75-94(76-74-93)100(91-69-61-87(62-70-91)97(81-53-45-37-29-21-13-5)82-54-46-38-30-22-14-6)92-71-63-88(64-72-92)98(83-55-47-39-31-23-15-7)84-56-48-40-32-24-16-8;2-1(3)4/h2*57-76H,9-56,77-84H2,1-8H3;3-4H
InChIKeySFAMFSWLFJXVAM-UHFFFAOYSA-N
MW2804.47 g/mol
LogP60.40
Rot. Bonds132

About bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid

bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid (PubChem CID 173423264) has the molecular formula C188H314BFN12O2 and a molecular weight of 2804.47 g/mol. Its IUPAC name is bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid.

Molecular Properties

Compound Namebis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
PubChem CID173423264
Molecular FormulaC188H314BFN12O2
Molecular Weight2804.47 g/mol
Exact Mass2802.49
IUPAC Namebis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid
SMILESCCCCCCCCN(CCCCCCCC)c1ccc(N(c2ccc(N(CCCCCCCC)CCCCCCCC)cc2)c2ccc(N(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)cc2)cc1.CCCCCCCCN(CCCCCCCC)c1ccc(N(c2ccc(N(CCCCCCCC)CCCCCCCC)cc2)c2ccc(N(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)cc2)cc1.OB(O)F
InChIInChI=1S/2C94H156N6.BFH2O2/c2*1-9-17-25-33-41-49-77-95(78-50-42-34-26-18-10-2)85-57-65-89(66-58-85)99(90-67-59-86(60-68-90)96(79-51-43-35-27-19-11-3)80-52-44-36-28-20-12-4)93-73-75-94(76-74-93)100(91-69-61-87(62-70-91)97(81-53-45-37-29-21-13-5)82-54-46-38-30-22-14-6)92-71-63-88(64-72-92)98(83-55-47-39-31-23-15-7)84-56-48-40-32-24-16-8;2-1(3)4/h2*57-76H,9-56,77-84H2,1-8H3;3-4H
InChIKeySFAMFSWLFJXVAM-UHFFFAOYSA-N
XLogP60.40
TPSA79.34 Ų
H-Bond Donors2
H-Bond Acceptors14
Rotatable Bonds132
Heavy Atoms204
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5002804.47
LogP ≤ 560.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1014

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Analyze bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid with MolForge

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Related Compounds

1-N,1-N,4-N,4-N-tetraoctylbenzene-1,4-diamine
CID 71367267
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4-[nonyl(pentyl)amino]phenol
CID 174874757
[4-(dibutylamino)phenyl]boronic acid
CID 130141719
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CID 20558578
4-N-heptyl-4-N-hexylbenzene-1,4-diamine
CID 143490838
N,N-di(nonyl)aniline
CID 22637953
N-heptyl-N-pentylaniline
CID 154378615
4-[2-[4-(dihexylamino)phenyl]ethynyl]-N,N-dihexylaniline
CID 102578786
[4-[4-(dibutylamino)phenyl]phenyl]boronic acid
CID 70971873
ethane;4-methyl-N,N-dipentylaniline
CID 144729542
N,4-dibutyl-N-octylaniline
CID 175203597

Frequently Asked Questions

What is the IUPAC name of bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid?
The IUPAC name of bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid (CID 173423264) is bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid.
What is the SMILES notation for bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid?
The canonical SMILES for bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid is CCCCCCCCN(CCCCCCCC)c1ccc(N(c2ccc(N(CCCCCCCC)CCCCCCCC)cc2)c2ccc(N(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)cc2)cc1.CCCCCCCCN(CCCCCCCC)c1ccc(N(c2ccc(N(CCCCCCCC)CCCCCCCC)cc2)c2ccc(N(c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)c3ccc(N(CCCCCCCC)CCCCCCCC)cc3)cc2)cc1.OB(O)F.
What is the InChIKey of bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid?
The InChIKey is SFAMFSWLFJXVAM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C94H156N6.BFH2O2/c2*1-9-17-25-33-41-49-77-95(78-50-42-34-26-18-10-2)85-57-65-89(66-58-85)99(90-67-59-86(60-68-90)96(79-51-43-35-27-19-11-3)80-52-44-36-28-20-12-4)93-73-75-94(76-74-93)100(91-69-61-87(62-70-91)97(81-53-45-37-29-21-13-5)82-54-46-38-30-22-14-6)92-71-63-88(64-72-92)98(83-55-47-39-31-23-15-7)84-56-48-40-32-24-16-8;2-1(3)4/h2*57-76H,9-56,77-84H2,1-8H3;3-4H.
What are the key properties of bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid?
bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid has a molecular weight of 2804.47 g/mol, XLogP of 60.40, 132 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for bis(4-N-[4-[4-(dioctylamino)-N-[4-(dioctylamino)phenyl]anilino]phenyl]-4-N-[4-(dioctylamino)phenyl]-1-N,1-N-dioctylbenzene-1,4-diamine);fluoroboronic acid is sourced from PubChem (CID 173423264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).