4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

C44H44F6N4O6S2 — CID 118539914

IUPAC4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(/C=C/c2cccc3[n+]2CCCc2ccc4c(c2-3)-c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2CCC4)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H44N4.2CHF3O3S/c1-43(2)35-23-15-31(16-24-35)19-27-37-11-5-13-39-41-33(9-7-29-45(37)39)21-22-34-10-8-30-46-38(12-6-14-40(46)42(34)41)28-20-32-17-25-36(26-18-32)44(3)4;2*2-1(3,4)8(5,6)7/h5-6,11-28H,7-10,29-30H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeySAEKMZUZHRNNRH-UHFFFAOYSA-L
MW902.98 g/mol
LogP8.06
Rot. Bonds6

About 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)

4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (PubChem CID 118539914) has the molecular formula C44H44F6N4O6S2 and a molecular weight of 902.98 g/mol. Its IUPAC name is 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
PubChem CID118539914
Molecular FormulaC44H44F6N4O6S2
Molecular Weight902.98 g/mol
Exact Mass902.26
IUPAC Name4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)
SMILESCN(C)c1ccc(/C=C/c2cccc3[n+]2CCCc2ccc4c(c2-3)-c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2CCC4)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C42H44N4.2CHF3O3S/c1-43(2)35-23-15-31(16-24-35)19-27-37-11-5-13-39-41-33(9-7-29-45(37)39)21-22-34-10-8-30-46-38(12-6-14-40(46)42(34)41)28-20-32-17-25-36(26-18-32)44(3)4;2*2-1(3,4)8(5,6)7/h5-6,11-28H,7-10,29-30H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2
InChIKeySAEKMZUZHRNNRH-UHFFFAOYSA-L
XLogP8.06
TPSA128.64 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms62
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500902.98
LogP ≤ 58.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}, {'alert_name': 'triflate', 'substructure': 'N/A'}

Analyze 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) with MolForge

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Related Compounds

5,7-bis[(E)-2-(1-methylindol-3-yl)vinyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1,3(8),4,6,12,14,19(24),20,22-nonaene;trifluoromethanesulfonate
CID 176457025
7,18-bis[(E)-2-[4-(1,2,2-triphenylvinyl)phenyl]vinyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaene;trifluoromethanesulfonate
CID 176457087
4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]vinyl]-12,13-dimethyl-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17(22),18,20-nonaen-5-yl]vinyl]-N,N-dimethyl-aniline;trifluoromethanesulfonate
CID 176457137
(2Z)-3-methyl-2-[[20-[(Z)-(3-methyl-1,3-benzothiazol-2-ylidene)methyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1,3(8),4,6,12,14,19(24),20,22-nonaen-7-yl]methylene]-1,3-benzothiazole;trifluoromethanesulfonate
CID 176457257
Silver;bis(2,6-bis(2,4,6-trimethylphenyl)pyridine);trifluoromethanesulfonate
CID 139133704
[Ag(2,5-Mes2py)2]OTf
CID 139135968
[Cu(2,5-Mes2py)2]OTf
CID 139135969
5,22-Dimethyl-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3(8),4,6,13,19(24),20,22-nonaene;bis(trifluoromethanesulfonate)
CID 139185714
4-(4-Fluorophenyl)-1-(1-phenylethyl)-2,6-bis[4-(trifluoromethyl)phenyl]pyridin-1-ium;trifluoromethanesulfonate
CID 166437032
N-benzyl-N-[[3-[[benzyl(2-pyridin-2-ylethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-2-pyridin-2-ylethanamine;copper(1+);trifluoromethanesulfonate
CID 168344982
N-benzyl-N-[[3,5-bis[[benzyl(2-pyridin-2-ylethyl)amino]methyl]-2,4,6-triethylphenyl]methyl]-2-pyridin-2-ylethanamine;copper(1+);trifluoromethanesulfonate
CID 168344983
4-[(E)-2-(12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaen-5-yl)ethenyl]-N,N-dimethylaniline;trifluoromethanesulfonate
CID 76853140

Frequently Asked Questions

What is the IUPAC name of 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The IUPAC name of 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) (CID 118539914) is 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate).
What is the SMILES notation for 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The canonical SMILES for 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is CN(C)c1ccc(/C=C/c2cccc3[n+]2CCCc2ccc4c(c2-3)-c2cccc(/C=C/c3ccc(N(C)C)cc3)[n+]2CCC4)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
The InChIKey is SAEKMZUZHRNNRH-UHFFFAOYSA-L. The full InChI is InChI=1S/C42H44N4.2CHF3O3S/c1-43(2)35-23-15-31(16-24-35)19-27-37-11-5-13-39-41-33(9-7-29-45(37)39)21-22-34-10-8-30-46-38(12-6-14-40(46)42(34)41)28-20-32-17-25-36(26-18-32)44(3)4;2*2-1(3,4)8(5,6)7/h5-6,11-28H,7-10,29-30H2,1-4H3;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate)?
4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) has a molecular weight of 902.98 g/mol, XLogP of 8.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(E)-2-[20-[(E)-2-[4-(dimethylamino)phenyl]ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaen-7-yl]ethenyl]-N,N-dimethylaniline;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).