tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate)

C57H66F9N6O9P3S3 — CID 139151065

About tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate)

tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate) (PubChem CID 139151065) has the molecular formula C57H66F9N6O9P3S3 and a molecular weight of 1339.29 g/mol. Its IUPAC name is tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate)
• PubChem CID: 139151065
• Molecular Formula: C57H66F9N6O9P3S3
• Molecular Weight: 1339.29 g/mol
• Exact Mass: 1338.31
• IUPAC Name: tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate)
• SMILES: CC(C)c1cccc(C(C)C)c1-[n+]1cc2ccccn2p1.CC(C)c1cccc(C(C)C)c1-[n+]1cc2ccccn2p1.CC(C)c1cccc(C(C)C)c1-[n+]1cc2ccccn2p1.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/3C18H22N2P.3CHF3O3S/c3*1-13(2)16-9-7-10-17(14(3)4)18(16)20-12-15-8-5-6-11-19(15)21-20;3*2-1(3,4)8(5,6)7/h3*5-14H,1-4H3;3*(H,5,6,7)/q3*+1;;;/p-3
• InChIKey: YSCDZMGTVQTUIP-UHFFFAOYSA-K
• XLogP: 15.28
• TPSA: 196.47 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 9
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1339.29
LogP ≤ 5	15.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate)?

The IUPAC name of tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate) (CID 139151065) is tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate).

What is the SMILES notation for tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate)?

The canonical SMILES for tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate) is CC(C)c1cccc(C(C)C)c1-[n+]1cc2ccccn2p1.CC(C)c1cccc(C(C)C)c1-[n+]1cc2ccccn2p1.CC(C)c1cccc(C(C)C)c1-[n+]1cc2ccccn2p1.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(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate)?

The InChIKey is YSCDZMGTVQTUIP-UHFFFAOYSA-K. The full InChI is InChI=1S/3C18H22N2P.3CHF3O3S/c3*1-13(2)16-9-7-10-17(14(3)4)18(16)20-12-15-8-5-6-11-19(15)21-20;3*2-1(3,4)8(5,6)7/h3*5-14H,1-4H3;3*(H,5,6,7)/q3*+1;;;/p-3.

What are the key properties of tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate)?

tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate) has a molecular weight of 1339.29 g/mol, XLogP of 15.28, 9 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tris(2-[2,6-di(propan-2-yl)phenyl]-[1,3,2]diazaphospholo[1,5-a]pyridin-2-ium);tris(trifluoromethanesulfonate) is sourced from PubChem (CID 139151065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).