tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)

C39H42F9N10O9PS3 — CID 139052213

About tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)

tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate) (PubChem CID 139052213) has the molecular formula C39H42F9N10O9PS3 and a molecular weight of 1092.98 g/mol. Its IUPAC name is tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)
• PubChem CID: 139052213
• Molecular Formula: C39H42F9N10O9PS3
• Molecular Weight: 1092.98 g/mol
• Exact Mass: 1092.19
• IUPAC Name: tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)
• SMILES: CC#N.CC#N.CC#N.CC[n+]1c2n(c3ccccc31)P1n3c([n+](CC)c4ccccc43)CN(C2)Cc2n1c1ccccc1[n+]2CC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C30H33N7P.3C2H3N.3CHF3O3S/c1-4-32-22-13-7-10-16-25(22)35-28(32)19-31-20-29-33(5-2)23-14-8-11-17-26(23)36(29)38(35)37-27-18-12-9-15-24(27)34(6-3)30(37)21-31;3*1-2-3;3*2-1(3,4)8(5,6)7/h7-18H,4-6,19-21H2,1-3H3;3*1H3;3*(H,5,6,7)/q+3;;;;;;/p-3
• InChIKey: DNAIGTPRJZSLDO-UHFFFAOYSA-K
• XLogP: 6.22
• TPSA: 272.64 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.98
LogP ≤ 5	6.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'phosphor', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', '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 tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)?

The IUPAC name of tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate) (CID 139052213) is tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate).

What is the SMILES notation for tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)?

The canonical SMILES for tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate) is CC#N.CC#N.CC#N.CC[n+]1c2n(c3ccccc31)P1n3c([n+](CC)c4ccccc43)CN(C2)Cc2n1c1ccccc1[n+]2CC.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)?

The InChIKey is DNAIGTPRJZSLDO-UHFFFAOYSA-K. The full InChI is InChI=1S/C30H33N7P.3C2H3N.3CHF3O3S/c1-4-32-22-13-7-10-16-25(22)35-28(32)19-31-20-29-33(5-2)23-14-8-11-17-26(23)36(29)38(35)37-27-18-12-9-15-24(27)34(6-3)30(37)21-31;3*1-2-3;3*2-1(3,4)8(5,6)7/h7-18H,4-6,19-21H2,1-3H3;3*1H3;3*(H,5,6,7)/q+3;;;;;;/p-3.

What are the key properties of tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)?

tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate) has a molecular weight of 1092.98 g/mol, XLogP of 6.22, 3 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139052213), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).