(E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate)

C82H90F6N6O6S2 — CID 155570065

About (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate)

(E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate) (PubChem CID 155570065) has the molecular formula C82H90F6N6O6S2 and a molecular weight of 1433.78 g/mol. Its IUPAC name is (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate).

Molecular Properties

• Compound Name: (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate)
• PubChem CID: 155570065
• Molecular Formula: C82H90F6N6O6S2
• Molecular Weight: 1433.78 g/mol
• Exact Mass: 1432.63
• IUPAC Name: (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate)
• SMILES: CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)c(/C=N/N=C/c2c(-c3ccccc3)[n+](-c3c(C(C)C)cccc3C(C)C)c(-c3ccccc3)n2-c2c(C(C)C)cccc2C(C)C)[n+](-c2c(C(C)C)cccc2C(C)C)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C80H90N6.2CHF3O3S/c1-51(2)63-41-29-42-64(52(3)4)75(63)83-71(73(59-33-21-17-22-34-59)85(79(83)61-37-25-19-26-38-61)77-67(55(9)10)45-31-46-68(77)56(11)12)49-81-82-50-72-74(60-35-23-18-24-36-60)86(78-69(57(13)14)47-32-48-70(78)58(15)16)80(62-39-27-20-28-40-62)84(72)76-65(53(5)6)43-30-44-66(76)54(7)8;2*2-1(3,4)8(5,6)7/h17-58H,1-16H3;2*(H,5,6,7)/q+2;;/p-2/b81-49+,82-50+
• InChIKey: SIQTVTROKQXAKQ-GJRCEJLISA-L
• XLogP: 21.03
• TPSA: 156.74 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 19
• Heavy Atoms: 102
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1433.78
LogP ≤ 5	21.03
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'imine_1', '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'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate)?

The IUPAC name of (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate) (CID 155570065) is (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate).

What is the SMILES notation for (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate)?

The canonical SMILES for (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate) is CC(C)c1cccc(C(C)C)c1-n1c(-c2ccccc2)c(/C=N/N=C/c2c(-c3ccccc3)[n+](-c3c(C(C)C)cccc3C(C)C)c(-c3ccccc3)n2-c2c(C(C)C)cccc2C(C)C)[n+](-c2c(C(C)C)cccc2C(C)C)c1-c1ccccc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate)?

The InChIKey is SIQTVTROKQXAKQ-GJRCEJLISA-L. The full InChI is InChI=1S/C80H90N6.2CHF3O3S/c1-51(2)63-41-29-42-64(52(3)4)75(63)83-71(73(59-33-21-17-22-34-59)85(79(83)61-37-25-19-26-38-61)77-67(55(9)10)45-31-46-68(77)56(11)12)49-81-82-50-72-74(60-35-23-18-24-36-60)86(78-69(57(13)14)47-32-48-70(78)58(15)16)80(62-39-27-20-28-40-62)84(72)76-65(53(5)6)43-30-44-66(76)54(7)8;2*2-1(3,4)8(5,6)7/h17-58H,1-16H3;2*(H,5,6,7)/q+2;;/p-2/b81-49+,82-50+;;.

What are the key properties of (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate)?

(E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate) has a molecular weight of 1433.78 g/mol, XLogP of 21.03, 19 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for (E)-1-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-1-ium-4-yl]-N-[(E)-[1,3-bis[2,6-di(propan-2-yl)phenyl]-2,5-diphenylimidazol-3-ium-4-yl]methylideneamino]methanimine;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 155570065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).