2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate)

C30H20F6N4O4 — CID 163203716

IUPAC2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccn2c[n+](-c3ccc(-c4ccc(-[n+]5cc6ccccn6c5)cc4)cc3)cc2c1
InChIInChI=1S/C26H20N4.2C2HF3O2/c1-3-15-27-19-29(17-25(27)5-1)23-11-7-21(8-12-23)22-9-13-24(14-10-22)30-18-26-6-2-4-16-28(26)20-30;2*3-2(4,5)1(6)7/h1-20H;2*(H,6,7)/q+2;;/p-2
InChIKeyXULVKMWKXDVHOG-UHFFFAOYSA-L
MW614.50 g/mol
LogP3.01
Rot. Bonds3

About 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate)

2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate) (PubChem CID 163203716) has the molecular formula C30H20F6N4O4 and a molecular weight of 614.50 g/mol. Its IUPAC name is 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate).

Molecular Properties

Compound Name2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate)
PubChem CID163203716
Molecular FormulaC30H20F6N4O4
Molecular Weight614.50 g/mol
Exact Mass614.14
IUPAC Name2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate)
SMILESO=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccn2c[n+](-c3ccc(-c4ccc(-[n+]5cc6ccccn6c5)cc4)cc3)cc2c1
InChIInChI=1S/C26H20N4.2C2HF3O2/c1-3-15-27-19-29(17-25(27)5-1)23-11-7-21(8-12-23)22-9-13-24(14-10-22)30-18-26-6-2-4-16-28(26)20-30;2*3-2(4,5)1(6)7/h1-20H;2*(H,6,7)/q+2;;/p-2
InChIKeyXULVKMWKXDVHOG-UHFFFAOYSA-L
XLogP3.01
TPSA96.84 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500614.50
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate)?
The IUPAC name of 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate) (CID 163203716) is 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate).
What is the SMILES notation for 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate)?
The canonical SMILES for 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate) is O=C([O-])C(F)(F)F.O=C([O-])C(F)(F)F.c1ccn2c[n+](-c3ccc(-c4ccc(-[n+]5cc6ccccn6c5)cc4)cc3)cc2c1.
What is the InChIKey of 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate)?
The InChIKey is XULVKMWKXDVHOG-UHFFFAOYSA-L. The full InChI is InChI=1S/C26H20N4.2C2HF3O2/c1-3-15-27-19-29(17-25(27)5-1)23-11-7-21(8-12-23)22-9-13-24(14-10-22)30-18-26-6-2-4-16-28(26)20-30;2*3-2(4,5)1(6)7/h1-20H;2*(H,6,7)/q+2;;/p-2.
What are the key properties of 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate)?
2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate) has a molecular weight of 614.50 g/mol, XLogP of 3.01, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(4-imidazo[1,5-a]pyridin-2-ium-2-ylphenyl)phenyl]imidazo[1,5-a]pyridin-2-ium;bis(2,2,2-trifluoroacetate) is sourced from PubChem (CID 163203716), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).