2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine

C36H17F6N12+ — CID 170122391

IUPAC2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine
SMILESFc1cc(-c2nc(-c3ccnc(F)c3)nc(-c3cc[n+](-c4nccc(-c5nc(-c6ccncc6F)nc(-c6ccncc6F)n5)c4F)c(F)c3)n2)ccn1
InChIInChI=1S/C36H17F6N12/c37-24-16-43-7-3-21(24)33-51-34(22-4-8-44-17-25(22)38)53-35(52-33)23-5-11-47-36(29(23)42)54-12-6-20(15-28(54)41)32-49-30(18-1-9-45-26(39)13-18)48-31(50-32)19-2-10-46-27(40)14-19/h1-17H/q+1
InChIKeyKTSSJSOQYIPSSH-UHFFFAOYSA-N
MW731.60 g/mol
LogP6.14
Rot. Bonds7

About 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine

2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine (PubChem CID 170122391) has the molecular formula C36H17F6N12+ and a molecular weight of 731.60 g/mol. Its IUPAC name is 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine.

Molecular Properties

Compound Name2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine
PubChem CID170122391
Molecular FormulaC36H17F6N12+
Molecular Weight731.60 g/mol
Exact Mass731.16
IUPAC Name2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine
SMILESFc1cc(-c2nc(-c3ccnc(F)c3)nc(-c3cc[n+](-c4nccc(-c5nc(-c6ccncc6F)nc(-c6ccncc6F)n5)c4F)c(F)c3)n2)ccn1
InChIInChI=1S/C36H17F6N12/c37-24-16-43-7-3-21(24)33-51-34(22-4-8-44-17-25(22)38)53-35(52-33)23-5-11-47-36(29(23)42)54-12-6-20(15-28(54)41)32-49-30(18-1-9-45-26(39)13-18)48-31(50-32)19-2-10-46-27(40)14-19/h1-17H/q+1
InChIKeyKTSSJSOQYIPSSH-UHFFFAOYSA-N
XLogP6.14
TPSA145.67 Ų
H-Bond Donors
H-Bond Acceptors11
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500731.60
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

Analyze 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine?
The IUPAC name of 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine (CID 170122391) is 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine.
What is the SMILES notation for 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine?
The canonical SMILES for 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine is Fc1cc(-c2nc(-c3ccnc(F)c3)nc(-c3cc[n+](-c4nccc(-c5nc(-c6ccncc6F)nc(-c6ccncc6F)n5)c4F)c(F)c3)n2)ccn1.
What is the InChIKey of 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine?
The InChIKey is KTSSJSOQYIPSSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H17F6N12/c37-24-16-43-7-3-21(24)33-51-34(22-4-8-44-17-25(22)38)53-35(52-33)23-5-11-47-36(29(23)42)54-12-6-20(15-28(54)41)32-49-30(18-1-9-45-26(39)13-18)48-31(50-32)19-2-10-46-27(40)14-19/h1-17H/q+1.
What are the key properties of 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine?
2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine has a molecular weight of 731.60 g/mol, XLogP of 6.14, 7 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[4-[4,6-bis(2-fluoro-4-pyridinyl)-1,3,5-triazin-2-yl]-2-fluoropyridin-1-ium-1-yl]-3-fluoro-4-pyridinyl]-4,6-bis(3-fluoro-4-pyridinyl)-1,3,5-triazine is sourced from PubChem (CID 170122391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).