8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

C35H22F6N4+4 — CID 155712645

IUPAC8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESC[n+]1cc(F)ccc1-c1c(F)cc(F)cc1C1(C2[n+]3ccccc3-c3cccc[n+]32)c2cc(F)cc(F)c2-c2ccc(F)c[n+]21
InChIInChI=1S/C35H22F6N4/c1-42-18-20(36)8-10-30(42)32-24(14-22(38)16-26(32)40)35(34-43-12-4-2-6-28(43)29-7-3-5-13-44(29)34)25-15-23(39)17-27(41)33(25)31-11-9-21(37)19-45(31)35/h2-19,34H,1H3/q+4
InChIKeyCDTSWWPBFSAQNA-UHFFFAOYSA-N
MW612.58 g/mol
LogP5.38
Rot. Bonds3

About 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene

8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (PubChem CID 155712645) has the molecular formula C35H22F6N4+4 and a molecular weight of 612.58 g/mol. Its IUPAC name is 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.

Molecular Properties

Compound Name8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
PubChem CID155712645
Molecular FormulaC35H22F6N4+4
Molecular Weight612.58 g/mol
Exact Mass612.17
IUPAC Name8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene
SMILESC[n+]1cc(F)ccc1-c1c(F)cc(F)cc1C1(C2[n+]3ccccc3-c3cccc[n+]32)c2cc(F)cc(F)c2-c2ccc(F)c[n+]21
InChIInChI=1S/C35H22F6N4/c1-42-18-20(36)8-10-30(42)32-24(14-22(38)16-26(32)40)35(34-43-12-4-2-6-28(43)29-7-3-5-13-44(29)34)25-15-23(39)17-27(41)33(25)31-11-9-21(37)19-45(31)35/h2-19,34H,1H3/q+4
InChIKeyCDTSWWPBFSAQNA-UHFFFAOYSA-N
XLogP5.38
TPSA15.52 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds3
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500612.58
LogP ≤ 55.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'dyes5A(27)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The IUPAC name of 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene (CID 155712645) is 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene.
What is the SMILES notation for 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The canonical SMILES for 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is C[n+]1cc(F)ccc1-c1c(F)cc(F)cc1C1(C2[n+]3ccccc3-c3cccc[n+]32)c2cc(F)cc(F)c2-c2ccc(F)c[n+]21.
What is the InChIKey of 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
The InChIKey is CDTSWWPBFSAQNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H22F6N4/c1-42-18-20(36)8-10-30(42)32-24(14-22(38)16-26(32)40)35(34-43-12-4-2-6-28(43)29-7-3-5-13-44(29)34)25-15-23(39)17-27(41)33(25)31-11-9-21(37)19-45(31)35/h2-19,34H,1H3/q+4.
What are the key properties of 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene?
8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene has a molecular weight of 612.58 g/mol, XLogP of 5.38, 3 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[6-[3,5-difluoro-2-(5-fluoro-1-methylpyridin-1-ium-2-yl)phenyl]-3,8,10-trifluoropyrido[1,2-b]isoindol-5-ium-6-yl]-7,9-diazoniatricyclo[7.4.0.02,7]trideca-1(13),2,4,6,9,11-hexaene is sourced from PubChem (CID 155712645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).