[2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate

C58H46F3N5O3S+2 — CID 165148551

About [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate

[2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate (PubChem CID 165148551) has the molecular formula C58H46F3N5O3S+2 and a molecular weight of 950.10 g/mol. Its IUPAC name is [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate.

Molecular Properties

• Compound Name: [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
• PubChem CID: 165148551
• Molecular Formula: C58H46F3N5O3S+2
• Molecular Weight: 950.10 g/mol
• Exact Mass: 949.33
• IUPAC Name: [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate
• SMILES: O=S(=O)(Oc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-[n+]5ccn(-c6ccccc6)c5)cc4)cc(CCc4ccc(-[n+]5ccn(-c6ccccc6)c5)cc4)c3)cc2)c1)C(F)(F)F
• InChI: InChI=1S/C58H46F3N5O3S/c59-58(60,61)70(67,68)69-54-31-32-62-57(40-54)48-25-23-47(24-26-48)55-13-7-8-14-56(55)49-38-45(17-15-43-19-27-52(28-20-43)65-35-33-63(41-65)50-9-3-1-4-10-50)37-46(39-49)18-16-44-21-29-53(30-22-44)66-36-34-64(42-66)51-11-5-2-6-12-51/h1-14,19-42H,15-18H2/q+2
• InChIKey: YCXKWIJMVUJUSK-UHFFFAOYSA-N
• XLogP: 12.02
• TPSA: 73.88 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 15
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.10
LogP ≤ 5	12.02
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?

The IUPAC name of [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate (CID 165148551) is [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate.

What is the SMILES notation for [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?

The canonical SMILES for [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate is O=S(=O)(Oc1ccnc(-c2ccc(-c3ccccc3-c3cc(CCc4ccc(-[n+]5ccn(-c6ccccc6)c5)cc4)cc(CCc4ccc(-[n+]5ccn(-c6ccccc6)c5)cc4)c3)cc2)c1)C(F)(F)F.

What is the InChIKey of [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?

The InChIKey is YCXKWIJMVUJUSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H46F3N5O3S/c59-58(60,61)70(67,68)69-54-31-32-62-57(40-54)48-25-23-47(24-26-48)55-13-7-8-14-56(55)49-38-45(17-15-43-19-27-52(28-20-43)65-35-33-63(41-65)50-9-3-1-4-10-50)37-46(39-49)18-16-44-21-29-53(30-22-44)66-36-34-64(42-66)51-11-5-2-6-12-51/h1-14,19-42H,15-18H2/q+2.

What are the key properties of [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate?

[2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate has a molecular weight of 950.10 g/mol, XLogP of 12.02, 15 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [2-[4-[2-[3,5-bis[2-[4-(3-phenylimidazol-1-ium-1-yl)phenyl]ethyl]phenyl]phenyl]phenyl]-4-pyridinyl] trifluoromethanesulfonate is sourced from PubChem (CID 165148551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).