2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate

C59H53F3N4O4S — CID 159700270

About 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate

2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate (PubChem CID 159700270) has the molecular formula C59H53F3N4O4S and a molecular weight of 971.16 g/mol. Its IUPAC name is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate.

Molecular Properties

• Compound Name: 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate
• PubChem CID: 159700270
• Molecular Formula: C59H53F3N4O4S
• Molecular Weight: 971.16 g/mol
• Exact Mass: 970.37
• IUPAC Name: 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate
• SMILES: CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6cc(C(C)(C)c7ccccc7)cc(C(C)(C)c7ccccc7)c6)c6ccccc65)c4)cc32)c1.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C58H53N4O.CHF3O3S/c1-56(2,3)42-31-32-59-55(36-42)62-51-26-15-14-25-49(51)50-30-29-48(38-54(50)62)63-47-24-18-23-45(37-47)60-39-61(53-28-17-16-27-52(53)60)46-34-43(57(4,5)40-19-10-8-11-20-40)33-44(35-46)58(6,7)41-21-12-9-13-22-41;2-1(3,4)8(5,6)7/h8-39H,1-7H3;(H,5,6,7)/q+1;/p-1
• InChIKey: MXNMPIJAMYAIIY-UHFFFAOYSA-M
• XLogP: 14.19
• TPSA: 93.06 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 9
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	971.16
LogP ≤ 5	14.19
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'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 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate?

The IUPAC name of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate (CID 159700270) is 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate.

What is the SMILES notation for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate?

The canonical SMILES for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate is CC(C)(C)c1ccnc(-n2c3ccccc3c3ccc(Oc4cccc(-n5c[n+](-c6cc(C(C)(C)c7ccccc7)cc(C(C)(C)c7ccccc7)c6)c6ccccc65)c4)cc32)c1.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate?

The InChIKey is MXNMPIJAMYAIIY-UHFFFAOYSA-M. The full InChI is InChI=1S/C58H53N4O.CHF3O3S/c1-56(2,3)42-31-32-59-55(36-42)62-51-26-15-14-25-49(51)50-30-29-48(38-54(50)62)63-47-24-18-23-45(37-47)60-39-61(53-28-17-16-27-52(53)60)46-34-43(57(4,5)40-19-10-8-11-20-40)33-44(35-46)58(6,7)41-21-12-9-13-22-41;2-1(3,4)8(5,6)7/h8-39H,1-7H3;(H,5,6,7)/q+1;/p-1.

What are the key properties of 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate?

2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate has a molecular weight of 971.16 g/mol, XLogP of 14.19, 9 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[3-[3-[3,5-bis(2-phenylpropan-2-yl)phenyl]benzimidazol-3-ium-1-yl]phenoxy]-9-(4-tert-butyl-2-pyridinyl)carbazole;trifluoromethanesulfonate is sourced from PubChem (CID 159700270), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).