bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)

C62H76F12N8O12S4 — CID 139108712

IUPACbis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)
SMILESC[n+]1c(Cc2n(C3CCCCC3)c3ccccc3[n+]2C)n(C2CCCCC2)c2ccccc21.C[n+]1c(Cc2n(C3CCCCC3)c3ccccc3[n+]2C)n(C2CCCCC2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C29H38N4.4CHF3O3S/c2*1-30-24-17-9-11-19-26(24)32(22-13-5-3-6-14-22)28(30)21-29-31(2)25-18-10-12-20-27(25)33(29)23-15-7-4-8-16-23;4*2-1(3,4)8(5,6)7/h2*9-12,17-20,22-23H,3-8,13-16,21H2,1-2H3;4*(H,5,6,7)/q2*+2;;;;/p-4
InChIKeyMSSTXGAYGAGNCI-UHFFFAOYSA-J
MW1481.58 g/mol
LogP11.90
Rot. Bonds8

About bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)

bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate) (PubChem CID 139108712) has the molecular formula C62H76F12N8O12S4 and a molecular weight of 1481.58 g/mol. Its IUPAC name is bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate).

Molecular Properties

Compound Namebis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)
PubChem CID139108712
Molecular FormulaC62H76F12N8O12S4
Molecular Weight1481.58 g/mol
Exact Mass1480.43
IUPAC Namebis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)
SMILESC[n+]1c(Cc2n(C3CCCCC3)c3ccccc3[n+]2C)n(C2CCCCC2)c2ccccc21.C[n+]1c(Cc2n(C3CCCCC3)c3ccccc3[n+]2C)n(C2CCCCC2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/2C29H38N4.4CHF3O3S/c2*1-30-24-17-9-11-19-26(24)32(22-13-5-3-6-14-22)28(30)21-29-31(2)25-18-10-12-20-27(25)33(29)23-15-7-4-8-16-23;4*2-1(3,4)8(5,6)7/h2*9-12,17-20,22-23H,3-8,13-16,21H2,1-2H3;4*(H,5,6,7)/q2*+2;;;;/p-4
InChIKeyMSSTXGAYGAGNCI-UHFFFAOYSA-J
XLogP11.90
TPSA264.04 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds8
Heavy Atoms98
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001481.58
LogP ≤ 511.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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

N,N,N',N'-tetrakis[(1-methylbenzimidazol-2-yl)methyl]ethane-1,2-diamine
CID 335973
manganese(2+);N-methyl-N-[(1-methylbenzimidazol-2-yl)methyl]-1-[(2S)-1-[(1-methylbenzimidazol-2-yl)methyl]pyrrolidin-2-yl]methanamine;bis(trifluoromethanesulfonate)
CID 139041827
CID 139052210
CID 139052210
Tris(acetonitrile);9,15,30-triethyl-2,12,22,23-tetraza-9,15,30-triazonia-1-phosphaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-3,5,7,9,14,16,18,20,24,26,28,30-dodecaene;tris(trifluoromethanesulfonate)
CID 139052213
1-Methyl-2-[(1-methyl-3-propan-2-ylbenzimidazol-1-ium-2-yl)methyl]-3-propan-2-ylbenzimidazol-1-ium;bis(trifluoromethanesulfonate)
CID 139108714
Disilver;bis(1-[[3-(benzimidazol-1-ylmethyl)-2,4,6-trimethylphenyl]methyl]benzimidazole);bis(trifluoromethanesulfonate)
CID 139119653
[Fe2(N-EtHPTB)(O2AsMe2)](BPh4)(OTf)(CH3CN)
CID 139127010
Disilver;bis(1-[[3-(benzimidazol-1-ylmethyl)phenyl]methyl]benzimidazole);bis(trifluoromethanesulfonate)
CID 139131436
trisilver;bis(1-(1H-benzimidazol-2-yl)-N,N-bis(1H-benzimidazol-2-ylmethyl)methanamine);tris(trifluoromethanesulfonate)
CID 139153801
Acetonitrile;(9,15,30-triethyl-1-fluoro-9,12,15,30-tetraza-2,22,23-triazonia-1-germanuidaoctacyclo[10.10.10.02,10.03,8.014,22.016,21.023,31.024,29]dotriaconta-2(10),3,5,7,14(22),16,18,20,23(31),24,26,28-dodecaen-1-yl) trifluoromethanesulfonate;bis(trifluoromethanesulfonate)
CID 139188548
Oxidanium;acetonitrile;1-ethyl-2-[6-(1-ethylbenzimidazol-2-yl)-2-pyridinyl]benzimidazole;lutetium(3+);tris(trifluoromethanesulfonate)
CID 168336729
tetrakis(N,N-dimethylformamide);10,19,21,30-tetraza-1,3,12,28-tetrazonianonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1(37),3(40),4,6,8,12(39),13,15,17,22,24,26,28(38),31,33,35-hexadecaene;tetrakis(trifluoromethanesulfonate)
CID 168342607

Frequently Asked Questions

What is the IUPAC name of bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)?
The IUPAC name of bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate) (CID 139108712) is bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate).
What is the SMILES notation for bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)?
The canonical SMILES for bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate) is C[n+]1c(Cc2n(C3CCCCC3)c3ccccc3[n+]2C)n(C2CCCCC2)c2ccccc21.C[n+]1c(Cc2n(C3CCCCC3)c3ccccc3[n+]2C)n(C2CCCCC2)c2ccccc21.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)?
The InChIKey is MSSTXGAYGAGNCI-UHFFFAOYSA-J. The full InChI is InChI=1S/2C29H38N4.4CHF3O3S/c2*1-30-24-17-9-11-19-26(24)32(22-13-5-3-6-14-22)28(30)21-29-31(2)25-18-10-12-20-27(25)33(29)23-15-7-4-8-16-23;4*2-1(3,4)8(5,6)7/h2*9-12,17-20,22-23H,3-8,13-16,21H2,1-2H3;4*(H,5,6,7)/q2*+2;;;;/p-4.
What are the key properties of bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate)?
bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate) has a molecular weight of 1481.58 g/mol, XLogP of 11.90, 8 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for bis(1-cyclohexyl-2-[(1-cyclohexyl-3-methylbenzimidazol-3-ium-2-yl)methyl]-3-methylbenzimidazol-3-ium);tetrakis(trifluoromethanesulfonate) is sourced from PubChem (CID 139108712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).