1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid)

C23H27F6N3O6S2 — CID 162535351

IUPAC1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid)
SMILESCN1C=CC(C=Cc2ccc(C=CC3=CCN(C)C=C3)n2C)=CC1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C21H25N3.2CHF3O3S/c1-22-14-10-18(11-15-22)4-6-20-8-9-21(24(20)3)7-5-19-12-16-23(2)17-13-19;2*2-1(3,4)8(5,6)7/h4-14,16H,15,17H2,1-3H3;2*(H,5,6,7)
InChIKeyNIRBYMDMTLIGEN-UHFFFAOYSA-N
MW619.61 g/mol
LogP4.61
Rot. Bonds4

About 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid)

1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid) (PubChem CID 162535351) has the molecular formula C23H27F6N3O6S2 and a molecular weight of 619.61 g/mol. Its IUPAC name is 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid).

Molecular Properties

Compound Name1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid)
PubChem CID162535351
Molecular FormulaC23H27F6N3O6S2
Molecular Weight619.61 g/mol
Exact Mass619.12
IUPAC Name1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid)
SMILESCN1C=CC(C=Cc2ccc(C=CC3=CCN(C)C=C3)n2C)=CC1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F
InChIInChI=1S/C21H25N3.2CHF3O3S/c1-22-14-10-18(11-15-22)4-6-20-8-9-21(24(20)3)7-5-19-12-16-23(2)17-13-19;2*2-1(3,4)8(5,6)7/h4-14,16H,15,17H2,1-3H3;2*(H,5,6,7)
InChIKeyNIRBYMDMTLIGEN-UHFFFAOYSA-N
XLogP4.61
TPSA120.15 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500619.61
LogP ≤ 54.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid)?
The IUPAC name of 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid) (CID 162535351) is 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid).
What is the SMILES notation for 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid)?
The canonical SMILES for 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid) is CN1C=CC(C=Cc2ccc(C=CC3=CCN(C)C=C3)n2C)=CC1.O=S(=O)(O)C(F)(F)F.O=S(=O)(O)C(F)(F)F.
What is the InChIKey of 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid)?
The InChIKey is NIRBYMDMTLIGEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25N3.2CHF3O3S/c1-22-14-10-18(11-15-22)4-6-20-8-9-21(24(20)3)7-5-19-12-16-23(2)17-13-19;2*2-1(3,4)8(5,6)7/h4-14,16H,15,17H2,1-3H3;2*(H,5,6,7).
What are the key properties of 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid)?
1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid) has a molecular weight of 619.61 g/mol, XLogP of 4.61, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-[2-[1-methyl-5-[2-(1-methyl-2H-pyridin-4-yl)ethenyl]pyrrol-2-yl]ethenyl]-2H-pyridine;bis(trifluoromethanesulfonic acid) is sourced from PubChem (CID 162535351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).