[diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate)

C30H36F6NO6PS2 — CID 11614620

About [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate)

[diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate) (PubChem CID 11614620) has the molecular formula C30H36F6NO6PS2 and a molecular weight of 715.72 g/mol. Its IUPAC name is [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate)
• PubChem CID: 11614620
• Molecular Formula: C30H36F6NO6PS2
• Molecular Weight: 715.72 g/mol
• Exact Mass: 715.16
• IUPAC Name: [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate)
• SMILES: CC(C)c1ccccc1[P+](C=[N+](C(C)C)C(C)C)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C28H36NP.2CHF3O3S/c1-22(2)27-19-13-14-20-28(27)30(25-15-9-7-10-16-25,26-17-11-8-12-18-26)21-29(23(3)4)24(5)6;2*2-1(3,4)8(5,6)7/h7-24H,1-6H3;2*(H,5,6,7)/q+2;;/p-2
• InChIKey: NWCWCCSFRLUDIW-UHFFFAOYSA-L
• XLogP: 6.06
• TPSA: 117.41 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 7
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	715.72
LogP ≤ 5	6.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'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 [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate)?

The IUPAC name of [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate) (CID 11614620) is [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate).

What is the SMILES notation for [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate)?

The canonical SMILES for [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate) is CC(C)c1ccccc1[P+](C=[N+](C(C)C)C(C)C)(c1ccccc1)c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate)?

The InChIKey is NWCWCCSFRLUDIW-UHFFFAOYSA-L. The full InChI is InChI=1S/C28H36NP.2CHF3O3S/c1-22(2)27-19-13-14-20-28(27)30(25-15-9-7-10-16-25,26-17-11-8-12-18-26)21-29(23(3)4)24(5)6;2*2-1(3,4)8(5,6)7/h7-24H,1-6H3;2*(H,5,6,7)/q+2;;/p-2.

What are the key properties of [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate)?

[diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate) has a molecular weight of 715.72 g/mol, XLogP of 6.06, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [diphenyl-(2-propan-2-ylphenyl)phosphaniumyl]methylidene-di(propan-2-yl)azanium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 11614620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).