[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate

C55H72F3N7O3S — CID 139125673

About [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate (PubChem CID 139125673) has the molecular formula C55H72F3N7O3S and a molecular weight of 968.29 g/mol. Its IUPAC name is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate
• PubChem CID: 139125673
• Molecular Formula: C55H72F3N7O3S
• Molecular Weight: 968.29 g/mol
• Exact Mass: 967.54
• IUPAC Name: [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate
• SMILES: CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/N=N/[N-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C54H72N7.CHF3O3S/c1-33(2)41-21-17-22-42(34(3)4)49(41)58-29-30-59(50-43(35(5)6)23-18-24-44(50)36(7)8)53(58)55-57-56-54-60(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-61(54)52-47(39(13)14)27-20-28-48(52)40(15)16;2-1(3,4)8(5,6)7/h17-40H,1-16H3;(H,5,6,7)/q+1;/p-1
• InChIKey: PUKUZYDZVAKLJL-UHFFFAOYSA-M
• XLogP: 15.56
• TPSA: 113.64 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 15
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	968.29
LogP ≤ 5	15.56
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate?

The IUPAC name of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate (CID 139125673) is [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate.

What is the SMILES notation for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate?

The canonical SMILES for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate is CC(C)c1cccc(C(C)C)c1-n1cc[n+](-c2c(C(C)C)cccc2C(C)C)c1/N=N/[N-]c1n(-c2c(C(C)C)cccc2C(C)C)cc[n+]1-c1c(C(C)C)cccc1C(C)C.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate?

The InChIKey is PUKUZYDZVAKLJL-UHFFFAOYSA-M. The full InChI is InChI=1S/C54H72N7.CHF3O3S/c1-33(2)41-21-17-22-42(34(3)4)49(41)58-29-30-59(50-43(35(5)6)23-18-24-44(50)36(7)8)53(58)55-57-56-54-60(51-45(37(9)10)25-19-26-46(51)38(11)12)31-32-61(54)52-47(39(13)14)27-20-28-48(52)40(15)16;2-1(3,4)8(5,6)7/h17-40H,1-16H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate?

[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate has a molecular weight of 968.29 g/mol, XLogP of 15.56, 15 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for [1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]imidazol-1-ium-2-yl]diazenyl]azanide;trifluoromethanesulfonate is sourced from PubChem (CID 139125673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).