acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate)

C20H15AsF9N4O9PS3 — CID 139170848

About acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate)

acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate) (PubChem CID 139170848) has the molecular formula C20H15AsF9N4O9PS3 and a molecular weight of 828.44 g/mol. Its IUPAC name is acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate)
• PubChem CID: 139170848
• Molecular Formula: C20H15AsF9N4O9PS3
• Molecular Weight: 828.44 g/mol
• Exact Mass: 827.88
• IUPAC Name: acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate)
• SMILES: CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc[n+]2c(c1)P1c3cccc[n+]3[As]2[n+]2ccccc21
• InChI: InChI=1S/C15H12AsN3P.C2H3N.3CHF3O3S/c1-4-10-17-13(7-1)20-14-8-2-5-11-18(14)16(17)19-12-6-3-9-15(19)20;1-2-3;3*2-1(3,4)8(5,6)7/h1-12H;1H3;3*(H,5,6,7)/q+3;;;;/p-3
• InChIKey: ZFURYSKRFFXWGD-UHFFFAOYSA-K
• XLogP: -0.45
• TPSA: 207.03 Ų
• H-Bond Acceptors: 10
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	828.44
LogP ≤ 5	-0.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate)?

The IUPAC name of acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate) (CID 139170848) is acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate).

What is the SMILES notation for acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate)?

The canonical SMILES for acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate) is CC#N.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.c1cc[n+]2c(c1)P1c3cccc[n+]3[As]2[n+]2ccccc21.

What is the InChIKey of acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate)?

The InChIKey is ZFURYSKRFFXWGD-UHFFFAOYSA-K. The full InChI is InChI=1S/C15H12AsN3P.C2H3N.3CHF3O3S/c1-4-10-17-13(7-1)20-14-8-2-5-11-18(14)16(17)19-12-6-3-9-15(19)20;1-2-3;3*2-1(3,4)8(5,6)7/h1-12H;1H3;3*(H,5,6,7)/q+3;;;;/p-3.

What are the key properties of acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate)?

acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate) has a molecular weight of 828.44 g/mol, XLogP of -0.45, 0 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for acetonitrile;2,14,15-triazonia-8-phospha-1-arsapentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139170848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).