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

C60H63BF2I3N5O3 — CID 155538060

IUPAC2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide
SMILESCC1=CC(/C=C/c2ccc(OCCCc3ccc[n+](C)c3)cc2)=[N+]2C1=C(c1ccc(OCCCc3ccc[n+](C)c3)cc1)c1c(C)cc(/C=C/c3ccc(OCCCc4ccc[n+](C)c4)cc3)n1[B-]2(F)F.[I-].[I-].[I-]
InChIInChI=1S/C60H63BF2N5O3.3HI/c1-45-40-53(26-18-47-20-28-55(29-21-47)69-37-9-15-49-12-6-34-64(3)42-49)67-59(45)58(52-24-32-57(33-25-52)71-39-11-17-51-14-8-36-66(5)44-51)60-46(2)41-54(68(60)61(67,62)63)27-19-48-22-30-56(31-23-48)70-38-10-16-50-13-7-35-65(4)43-50;;;/h6-8,12-14,18-36,40-44H,9-11,15-17,37-39H2,1-5H3;3*1H/q+3;;;/p-3/b26-18+,27-19+;;;
InChIKeyNUTWALYWKOUQDG-MBYIOEMKSA-K
MW1331.72 g/mol
LogP1.61
Rot. Bonds20

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

2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide (PubChem CID 155538060) has the molecular formula C60H63BF2I3N5O3 and a molecular weight of 1331.72 g/mol. Its IUPAC name is 2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide.

Molecular Properties

Compound Name2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide
PubChem CID155538060
Molecular FormulaC60H63BF2I3N5O3
Molecular Weight1331.72 g/mol
Exact Mass1331.21
IUPAC Name2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide
SMILESCC1=CC(/C=C/c2ccc(OCCCc3ccc[n+](C)c3)cc2)=[N+]2C1=C(c1ccc(OCCCc3ccc[n+](C)c3)cc1)c1c(C)cc(/C=C/c3ccc(OCCCc4ccc[n+](C)c4)cc3)n1[B-]2(F)F.[I-].[I-].[I-]
InChIInChI=1S/C60H63BF2N5O3.3HI/c1-45-40-53(26-18-47-20-28-55(29-21-47)69-37-9-15-49-12-6-34-64(3)42-49)67-59(45)58(52-24-32-57(33-25-52)71-39-11-17-51-14-8-36-66(5)44-51)60-46(2)41-54(68(60)61(67,62)63)27-19-48-22-30-56(31-23-48)70-38-10-16-50-13-7-35-65(4)43-50;;;/h6-8,12-14,18-36,40-44H,9-11,15-17,37-39H2,1-5H3;3*1H/q+3;;;/p-3/b26-18+,27-19+;;;
InChIKeyNUTWALYWKOUQDG-MBYIOEMKSA-K
XLogP1.61
TPSA47.27 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds20
Heavy Atoms74
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 5001331.72
LogP ≤ 51.61
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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

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Frequently Asked Questions

What is the IUPAC name of 2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide?
The IUPAC name of 2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide (CID 155538060) is 2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide.
What is the SMILES notation for 2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide?
The canonical SMILES for 2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide is CC1=CC(/C=C/c2ccc(OCCCc3ccc[n+](C)c3)cc2)=[N+]2C1=C(c1ccc(OCCCc3ccc[n+](C)c3)cc1)c1c(C)cc(/C=C/c3ccc(OCCCc4ccc[n+](C)c4)cc3)n1[B-]2(F)F.[I-].[I-].[I-].
What is the InChIKey of 2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide?
The InChIKey is NUTWALYWKOUQDG-MBYIOEMKSA-K. The full InChI is InChI=1S/C60H63BF2N5O3.3HI/c1-45-40-53(26-18-47-20-28-55(29-21-47)69-37-9-15-49-12-6-34-64(3)42-49)67-59(45)58(52-24-32-57(33-25-52)71-39-11-17-51-14-8-36-66(5)44-51)60-46(2)41-54(68(60)61(67,62)63)27-19-48-22-30-56(31-23-48)70-38-10-16-50-13-7-35-65(4)43-50;;;/h6-8,12-14,18-36,40-44H,9-11,15-17,37-39H2,1-5H3;3*1H/q+3;;;/p-3/b26-18+,27-19+;;;.
What are the key properties of 2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide?
2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide has a molecular weight of 1331.72 g/mol, XLogP of 1.61, 20 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-difluoro-6,10-dimethyl-8-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]-4,12-bis[(E)-2-[4-[3-(1-methylpyridin-1-ium-3-yl)propoxy]phenyl]ethenyl]-3-aza-1-azonia-2-boranuidatricyclo[7.3.0.03,7]dodeca-1(12),4,6,8,10-pentaene triiodide is sourced from PubChem (CID 155538060), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).