Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate

C₄₈H₃₉F₃N₁₂O₄S — CID 158027099

About Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate

Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate (PubChem CID 158027099) has the molecular formula C₄₈H₃₉F₃N₁₂O₄S and a molecular weight of 936.98 g/mol. Its IUPAC name is methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
• PubChem CID: 158027099
• Molecular Formula: C₄₈H₃₉F₃N₁₂O₄S
• Molecular Weight: 936.98 g/mol
• Exact Mass: 936.29
• IUPAC Name: methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate
• SMILES: C.O=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2)C(F)(F)F.Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2
• InChI: InChI=1S/C24H17F3N6O3S.C23H18N6O.CH4/c25-24(26,27)37(34,35)36-20-4-2-17-14-33(15-18(17)13-20)23-30-12-8-21(32-23)22-29-11-7-19(31-22)3-1-16-5-9-28-10-6-16;30-20-4-2-17-14-29(15-18(17)13-20)23-26-12-8-21(28-23)22-25-11-7-19(27-22)3-1-16-5-9-24-10-6-16;/h1-13H,14-15H2;1-13,30H,14-15H2;1H4/b2*3-1+
• InChIKey: FGSQJTNPEVJKCY-UOJCIPBCSA-N
• XLogP: 8.61
• TPSA: 198.98 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 68
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	936.98
LogP ≤ 5	8.61
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?

The IUPAC name of Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate (CID 158027099) is methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate.

What is the SMILES notation for Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?

The canonical SMILES for Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate is C.O=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2)C(F)(F)F.Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.

What is the InChIKey of Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?

The InChIKey is FGSQJTNPEVJKCY-UOJCIPBCSA-N. The full InChI is InChI=1S/C24H17F3N6O3S.C23H18N6O.CH4/c25-24(26,27)37(34,35)36-20-4-2-17-14-33(15-18(17)13-20)23-30-12-8-21(32-23)22-29-11-7-19(31-22)3-1-16-5-9-28-10-6-16;30-20-4-2-17-14-29(15-18(17)13-20)23-26-12-8-21(28-23)22-25-11-7-19(27-22)3-1-16-5-9-24-10-6-16;/h1-13H,14-15H2;1-13,30H,14-15H2;1H4/b2*3-1+;.

What are the key properties of Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate?

Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate has a molecular weight of 936.98 g/mol, XLogP of 8.61, 10 rotatable bonds, 1 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for Methane;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-ol;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate is sourced from PubChem (CID 158027099), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).

Sources

• PubChem CID 158027099 — identifiers, structure, computed properties (public domain)

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