3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate)

C26H18F6N6O6S2 — CID 139136998

IUPAC3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2[nH]c(-c3[nH]c(-c4ccccn4)[n+]4ccccc34)c3cccc[n+]23)nc1
InChIInChI=1S/C24H16N6.2CHF3O3S/c1-5-13-25-17(9-1)23-27-21(19-11-3-7-15-29(19)23)22-20-12-4-8-16-30(20)24(28-22)18-10-2-6-14-26-18;2*2-1(3,4)8(5,6)7/h1-16H;2*(H,5,6,7)
InChIKeyDFFBALJLMLJZSN-UHFFFAOYSA-N
MW688.59 g/mol
LogP3.71
Rot. Bonds3

About 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate)

3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate) (PubChem CID 139136998) has the molecular formula C26H18F6N6O6S2 and a molecular weight of 688.59 g/mol. Its IUPAC name is 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate)
PubChem CID139136998
Molecular FormulaC26H18F6N6O6S2
Molecular Weight688.59 g/mol
Exact Mass688.06
IUPAC Name3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate)
SMILESO=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2[nH]c(-c3[nH]c(-c4ccccn4)[n+]4ccccc34)c3cccc[n+]23)nc1
InChIInChI=1S/C24H16N6.2CHF3O3S/c1-5-13-25-17(9-1)23-27-21(19-11-3-7-15-29(19)23)22-20-12-4-8-16-30(20)24(28-22)18-10-2-6-14-26-18;2*2-1(3,4)8(5,6)7/h1-16H;2*(H,5,6,7)
InChIKeyDFFBALJLMLJZSN-UHFFFAOYSA-N
XLogP3.71
TPSA179.96 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500688.59
LogP ≤ 53.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[2-(difluoromethyl)-5-[(5,6-dimethylpyrazin-2-yl)amino]-1H-imidazo[4,5-b]pyridin-7-yl]amino]phenyl]-N-methylmethanesulfonamide
CID 134455570
2-N-[5-[4-(cyclopropylmethyl)piperazin-1-yl]-2-pyridinyl]-6-N-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridine-2,6-diamine
CID 155522165
2-N-(5-piperazin-1-yl-2-pyridinyl)-6-N-[6-(trifluoromethyl)-3-pyridinyl]-3H-imidazo[4,5-c]pyridine-2,6-diamine
CID 155566213
9H-Purine, 2-(4-(2-pyridyl)-1-piperazinyl)-, bis(methanesulfonate)
CID 216541
US20250352549, Example 164
CID 171803172
US20250352549, Example 11
CID 171803200
US20250352549, Example 2
CID 171803219
1,2-Bis[(4-benzyl)imidazo-pyridinium]ethane triflate
CID 139092949
N,N'-dimethyl-N,N'-bis(2-methylimidazo[1,5-a]pyridin-2-ium-5-yl)ethane-1,2-diamine;bis(trifluoromethanesulfonate)
CID 139107984
Bis(3-methyl-4,5-dipropylimidazo[1,2-a][1,6]naphthyridin-3-ium);bis(trifluoromethanesulfonate)
CID 139112600
1-(6-Pyridin-2-yl-2-pyridinyl)pyrrolo[2,3-b]pyridin-7-ium;trifluoromethanesulfonate
CID 139139527
tetrakis(2,6-bis(1H-imidazol-2-yl)pyridine);bis(manganese(2+));tetrakis(trifluoromethanesulfonate)
CID 139155467

Frequently Asked Questions

What is the IUPAC name of 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate) (CID 139136998) is 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate) is O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1ccc(-c2[nH]c(-c3[nH]c(-c4ccccn4)[n+]4ccccc34)c3cccc[n+]23)nc1.
What is the InChIKey of 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate)?
The InChIKey is DFFBALJLMLJZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H16N6.2CHF3O3S/c1-5-13-25-17(9-1)23-27-21(19-11-3-7-15-29(19)23)22-20-12-4-8-16-30(20)24(28-22)18-10-2-6-14-26-18;2*2-1(3,4)8(5,6)7/h1-16H;2*(H,5,6,7).
What are the key properties of 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate)?
3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate) has a molecular weight of 688.59 g/mol, XLogP of 3.71, 3 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-pyridin-2-yl-1-(3-pyridin-2-yl-2H-imidazo[1,5-a]pyridin-4-ium-1-yl)-2H-imidazo[1,5-a]pyridin-4-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 139136998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).