8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

C87H99BF2N8O6+6 — CID 155518311

IUPAC8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(/C=C/c2ccc(OCCCc3ccc[n+](C)c3)c(OCCCc3ccc[n+](C)c3)c2)=[N+]2C1=C(c1ccc(OCCCc3ccc[n+](C)c3)c(OCCCc3ccc[n+](C)c3)c1)c1c(C)cc(/C=C/c3ccc(OCCCc4ccc[n+](C)c4)c(OCCCc4ccc[n+](C)c4)c3)n1[B-]2(F)F
InChIInChI=1S/C87H99BF2N8O6/c1-66-55-77(38-33-68-35-40-79(99-49-15-27-70-21-9-43-91(3)60-70)82(57-68)102-52-18-30-73-24-12-46-94(6)63-73)97-86(66)85(76-37-42-81(101-51-17-29-72-23-11-45-93(5)62-72)84(59-76)104-54-20-32-75-26-14-48-96(8)65-75)87-67(2)56-78(98(87)88(97,89)90)39-34-69-36-41-80(100-50-16-28-71-22-10-44-92(4)61-71)83(58-69)103-53-19-31-74-25-13-47-95(7)64-74/h9-14,21-26,33-48,55-65H,15-20,27-32,49-54H2,1-8H3/q+6/b38-33+,39-34+
InChIKeyQHCHQUCOBHSTCI-OEJNYSBOSA-N
MW1401.61 g/mol
LogP13.11
Rot. Bonds35

About 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene

8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (PubChem CID 155518311) has the molecular formula C87H99BF2N8O6+6 and a molecular weight of 1401.61 g/mol. Its IUPAC name is 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.

Molecular Properties

Compound Name8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
PubChem CID155518311
Molecular FormulaC87H99BF2N8O6+6
Molecular Weight1401.61 g/mol
Exact Mass1400.77
IUPAC Name8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene
SMILESCC1=CC(/C=C/c2ccc(OCCCc3ccc[n+](C)c3)c(OCCCc3ccc[n+](C)c3)c2)=[N+]2C1=C(c1ccc(OCCCc3ccc[n+](C)c3)c(OCCCc3ccc[n+](C)c3)c1)c1c(C)cc(/C=C/c3ccc(OCCCc4ccc[n+](C)c4)c(OCCCc4ccc[n+](C)c4)c3)n1[B-]2(F)F
InChIInChI=1S/C87H99BF2N8O6/c1-66-55-77(38-33-68-35-40-79(99-49-15-27-70-21-9-43-91(3)60-70)82(57-68)102-52-18-30-73-24-12-46-94(6)63-73)97-86(66)85(76-37-42-81(101-51-17-29-72-23-11-45-93(5)62-72)84(59-76)104-54-20-32-75-26-14-48-96(8)65-75)87-67(2)56-78(98(87)88(97,89)90)39-34-69-36-41-80(100-50-16-28-71-22-10-44-92(4)61-71)83(58-69)103-53-19-31-74-25-13-47-95(7)64-74/h9-14,21-26,33-48,55-65H,15-20,27-32,49-54H2,1-8H3/q+6/b38-33+,39-34+
InChIKeyQHCHQUCOBHSTCI-OEJNYSBOSA-N
XLogP13.11
TPSA86.60 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds35
Heavy Atoms104
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001401.61
LogP ≤ 513.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene with MolForge

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Frequently Asked Questions

What is the IUPAC name of 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The IUPAC name of 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene (CID 155518311) is 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene.
What is the SMILES notation for 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The canonical SMILES for 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is CC1=CC(/C=C/c2ccc(OCCCc3ccc[n+](C)c3)c(OCCCc3ccc[n+](C)c3)c2)=[N+]2C1=C(c1ccc(OCCCc3ccc[n+](C)c3)c(OCCCc3ccc[n+](C)c3)c1)c1c(C)cc(/C=C/c3ccc(OCCCc4ccc[n+](C)c4)c(OCCCc4ccc[n+](C)c4)c3)n1[B-]2(F)F.
What is the InChIKey of 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
The InChIKey is QHCHQUCOBHSTCI-OEJNYSBOSA-N. The full InChI is InChI=1S/C87H99BF2N8O6/c1-66-55-77(38-33-68-35-40-79(99-49-15-27-70-21-9-43-91(3)60-70)82(57-68)102-52-18-30-73-24-12-46-94(6)63-73)97-86(66)85(76-37-42-81(101-51-17-29-72-23-11-45-93(5)62-72)84(59-76)104-54-20-32-75-26-14-48-96(8)65-75)87-67(2)56-78(98(87)88(97,89)90)39-34-69-36-41-80(100-50-16-28-71-22-10-44-92(4)61-71)83(58-69)103-53-19-31-74-25-13-47-95(7)64-74/h9-14,21-26,33-48,55-65H,15-20,27-32,49-54H2,1-8H3/q+6/b38-33+,39-34+.
What are the key properties of 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene?
8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene has a molecular weight of 1401.61 g/mol, XLogP of 13.11, 35 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[3,4-bis[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-2,2-difluoro-6,10-dimethyl-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene is sourced from PubChem (CID 155518311), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).