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

C40H36F6N4O6S2 — CID 118855797

IUPAC1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESCC(C)[n+]1cn(/C=C2C(=C/n3c[n+](C(C)C)c4ccccc43)/C3c4ccccc4C/2c2ccccc23)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H36N4.2CHF3O3S/c1-25(2)41-23-39(33-17-9-11-19-35(33)41)21-31-32(22-40-24-42(26(3)4)36-20-12-10-18-34(36)40)38-29-15-7-5-13-27(29)37(31)28-14-6-8-16-30(28)38;2*2-1(3,4)8(5,6)7/h5-26,37-38H,1-4H3;2*(H,5,6,7)/q+2;;/p-2/b31-21-,32-22-;;
InChIKeyXSONNYUGJHRUED-UUBRIYATSA-L
MW846.87 g/mol
LogP8.11
Rot. Bonds4

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

1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) (PubChem CID 118855797) has the molecular formula C40H36F6N4O6S2 and a molecular weight of 846.87 g/mol. Its IUPAC name is 1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
PubChem CID118855797
Molecular FormulaC40H36F6N4O6S2
Molecular Weight846.87 g/mol
Exact Mass846.20
IUPAC Name1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
SMILESCC(C)[n+]1cn(/C=C2C(=C/n3c[n+](C(C)C)c4ccccc43)/C3c4ccccc4C/2c2ccccc23)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H36N4.2CHF3O3S/c1-25(2)41-23-39(33-17-9-11-19-35(33)41)21-31-32(22-40-24-42(26(3)4)36-20-12-10-18-34(36)40)38-29-15-7-5-13-27(29)37(31)28-14-6-8-16-30(28)38;2*2-1(3,4)8(5,6)7/h5-26,37-38H,1-4H3;2*(H,5,6,7)/q+2;;/p-2/b31-21-,32-22-;;
InChIKeyXSONNYUGJHRUED-UUBRIYATSA-L
XLogP8.11
TPSA132.02 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500846.87
LogP ≤ 58.11
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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Related Compounds

1,3-Bis[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium;bis(trifluoromethylsulfonyl)azanide
CID 71545419
Bis(trifluoromethylsulfonyl)azanide;1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]pyridin-2-yl]benzimidazol-1-ium
CID 118732775
1-[[4-(2-Phenylethynyl)phenyl]methyl]-3-[6-[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]-2-pyridinyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
CID 118732776
Bis(trifluoromethylsulfonyl)azanide;1-[[4-(2-phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]pyridin-2-yl]methyl]benzimidazol-1-ium
CID 118732779
1-[[4-(2-Phenylethynyl)phenyl]methyl]-3-[[6-[[3-[[4-(2-phenylethynyl)phenyl]methyl]benzimidazol-3-ium-1-yl]methyl]-2-pyridinyl]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)
CID 118732780
1,1'-[(2,5-dimethylbenzene-1,4-diyl)dimethanediyl]bis(1H-benzimidazole)
CID 1515014
1,3-Bis-(1'-naphthylethyl)-4,5-diphenyl-imidazolium triflate
CID 132276032
Disilver;bis(1-[[3-(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole);bis(trifluoromethanesulfonate)
CID 139119653
Disilver;bis(1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole);bis(trifluoromethanesulfonate)
CID 139131436
(2S,29S)-4,27-diaza-11,20-diazoniadecacyclo[28.6.6.14,11.120,27.02,29.05,10.013,18.021,26.031,36.037,42]tetratetraconta-5,7,9,11(44),13,15,17,20(43),21,23,25,31,33,35,37,39,41-heptadecaene;bis(trifluoromethanesulfonate)
CID 139162037
[1,3-di(propan-2-yl)benzimidazol-3-ium-2-yl]-[1-[2,6-di(propan-2-yl)phenyl]-4,4-diethyl-2,2-dimethyl-3H-pyrrol-1-ium-5-yl]-(trifluoromethylsulfonyloxy)boranuide;tetraphenylboranuide
CID 139185236
3-(2-(9h-Carbazol-9-yl)ethyl)-1-methyl-1h-imidazol-3-ium bis((trifluoromethyl)sulfonyl)amide
CID 177637994

Frequently Asked Questions

What is the IUPAC name of 1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The IUPAC name of 1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) (CID 118855797) is 1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate).
What is the SMILES notation for 1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The canonical SMILES for 1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) is CC(C)[n+]1cn(/C=C2C(=C/n3c[n+](C(C)C)c4ccccc43)/C3c4ccccc4C/2c2ccccc23)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-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
The InChIKey is XSONNYUGJHRUED-UUBRIYATSA-L. The full InChI is InChI=1S/C38H36N4.2CHF3O3S/c1-25(2)41-23-39(33-17-9-11-19-35(33)41)21-31-32(22-40-24-42(26(3)4)36-20-12-10-18-34(36)40)38-29-15-7-5-13-27(29)37(31)28-14-6-8-16-30(28)38;2*2-1(3,4)8(5,6)7/h5-26,37-38H,1-4H3;2*(H,5,6,7)/q+2;;/p-2/b31-21-,32-22-;;.
What are the key properties of 1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate)?
1-propan-2-yl-3-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) has a molecular weight of 846.87 g/mol, XLogP of 8.11, 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-[(E)-[(16E)-16-[(3-propan-2-ylbenzimidazol-3-ium-1-yl)methylidene]-15-tetracyclo[6.6.2.02,7.09,14]hexadeca-2,4,6,9,11,13-hexaenylidene]methyl]benzimidazol-1-ium;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118855797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).