zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide

C50H34F3N15O3SZn — CID 158936649

About zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide

zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide (PubChem CID 158936649) has the molecular formula C50H34F3N15O3SZn and a molecular weight of 1047.38 g/mol. Its IUPAC name is zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide.

Molecular Properties

• Compound Name: zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide
• PubChem CID: 158936649
• Molecular Formula: C50H34F3N15O3SZn
• Molecular Weight: 1047.38 g/mol
• Exact Mass: 1045.19
• IUPAC Name: zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide
• SMILES: N#Cc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.O=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2)C(F)(F)F.[C-]#N.[C-]#N.[Zn+2]
• InChI: InChI=1S/C24H17F3N6O3S.C24H17N7.2CN.Zn/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;25-14-18-1-3-19-15-31(16-20(19)13-18)24-28-12-8-22(30-24)23-27-11-7-21(29-23)4-2-17-5-9-26-10-6-17;2*1-2;/h1-13H,14-15H2;1-13H,15-16H2;;;/q;;2*-1;+2/b3-1+;4-2+
• InChIKey: BZFACIGLGQBEIA-HPMYKISFSA-N
• XLogP: 8.33
• TPSA: 250.12 Ų
• H-Bond Acceptors: 18
• Rotatable Bonds: 10
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1047.38
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	18

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide (CID 158936649) is zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide.

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

The canonical SMILES for zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide is N#Cc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2.O=S(=O)(Oc1ccc2c(c1)CN(c1nccc(-c3nccc(/C=C/c4ccncc4)n3)n1)C2)C(F)(F)F.[C-]#N.[C-]#N.[Zn+2].

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

The InChIKey is BZFACIGLGQBEIA-HPMYKISFSA-N. The full InChI is InChI=1S/C24H17F3N6O3S.C24H17N7.2CN.Zn/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;25-14-18-1-3-19-15-31(16-20(19)13-18)24-28-12-8-22(30-24)23-27-11-7-21(29-23)4-2-17-5-9-26-10-6-17;2*1-2;/h1-13H,14-15H2;1-13H,15-16H2;;;/q;;2*-1;+2/b3-1+;4-2+;;;.

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

zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide has a molecular weight of 1047.38 g/mol, XLogP of 8.33, 10 rotatable bonds, 0 hydrogen bond donors, and 18 hydrogen bond acceptors.

Where does this data come from?

All data for zinc;2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindole-5-carbonitrile;[2-[4-[4-[(E)-2-pyridin-4-ylethenyl]pyrimidin-2-yl]pyrimidin-2-yl]-1,3-dihydroisoindol-5-yl] trifluoromethanesulfonate;dicyanide is sourced from PubChem (CID 158936649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).