1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)

C38H36F6N4O6S2 — CID 87569120

IUPAC1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)
SMILESCC(C)n1c[n+]([C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2[n+]2cn(C(C)C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H36N4.2CHF3O3S/c1-23(2)37-21-39(31-19-11-9-17-29(31)37)35-33-25-13-5-7-15-27(25)34(28-16-8-6-14-26(28)33)36(35)40-22-38(24(3)4)30-18-10-12-20-32(30)40;2*2-1(3,4)8(5,6)7/h5-24,33-36H,1-4H3;2*(H,5,6,7)/q+2;;/p-2/t33?,34?,35-,36-;;/m0../s1
InChIKeyRJSQHEANIRBKTI-LOMATEEBSA-L
MW822.85 g/mol
LogP7.51
Rot. Bonds4

About 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)

1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate) (PubChem CID 87569120) has the molecular formula C38H36F6N4O6S2 and a molecular weight of 822.85 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)
PubChem CID87569120
Molecular FormulaC38H36F6N4O6S2
Molecular Weight822.85 g/mol
Exact Mass822.20
IUPAC Name1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)
SMILESCC(C)n1c[n+]([C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2[n+]2cn(C(C)C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H36N4.2CHF3O3S/c1-23(2)37-21-39(31-19-11-9-17-29(31)37)35-33-25-13-5-7-15-27(25)34(28-16-8-6-14-26(28)33)36(35)40-22-38(24(3)4)30-18-10-12-20-32(30)40;2*2-1(3,4)8(5,6)7/h5-24,33-36H,1-4H3;2*(H,5,6,7)/q+2;;/p-2/t33?,34?,35-,36-;;/m0../s1
InChIKeyRJSQHEANIRBKTI-LOMATEEBSA-L
XLogP7.51
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500822.85
LogP ≤ 57.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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'}

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Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate) (CID 87569120) is 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate) is CC(C)n1c[n+]([C@H]2C3c4ccccc4C(c4ccccc43)[C@@H]2[n+]2cn(C(C)C)c3ccccc32)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)?
The InChIKey is RJSQHEANIRBKTI-LOMATEEBSA-L. The full InChI is InChI=1S/C36H36N4.2CHF3O3S/c1-23(2)37-21-39(31-19-11-9-17-29(31)37)35-33-25-13-5-7-15-27(25)34(28-16-8-6-14-26(28)33)36(35)40-22-38(24(3)4)30-18-10-12-20-32(30)40;2*2-1(3,4)8(5,6)7/h5-24,33-36H,1-4H3;2*(H,5,6,7)/q+2;;/p-2/t33?,34?,35-,36-;;/m0../s1.
What are the key properties of 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate)?
1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate) has a molecular weight of 822.85 g/mol, XLogP of 7.51, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-propan-2-yl-3-[(15S,16S)-16-(3-propan-2-ylbenzimidazol-1-ium-1-yl)-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenyl]benzimidazol-3-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 87569120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).