5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)

C35H28F6N2O7S2 — CID 118539930

IUPAC5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H28N2O.2CHF3O3S/c1-36-28-12-8-23(9-13-28)6-7-24-14-18-34-19-16-26-10-11-27-17-21-35-20-15-25-4-2-3-5-29(25)33(35)32(27)31(26)30(34)22-24;2*2-1(3,4)8(5,6)7/h2-15,18,20,22H,16-17,19,21H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b7-6+;;
InChIKeyZSNNSBWSBKBWGV-KMXZHCNGSA-L
MW766.74 g/mol
LogP6.14
Rot. Bonds3

About 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)

5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 118539930) has the molecular formula C35H28F6N2O7S2 and a molecular weight of 766.74 g/mol. Its IUPAC name is 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)
PubChem CID118539930
Molecular FormulaC35H28F6N2O7S2
Molecular Weight766.74 g/mol
Exact Mass766.12
IUPAC Name5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C33H28N2O.2CHF3O3S/c1-36-28-12-8-23(9-13-28)6-7-24-14-18-34-19-16-26-10-11-27-17-21-35-20-15-25-4-2-3-5-29(25)33(35)32(27)31(26)30(34)22-24;2*2-1(3,4)8(5,6)7/h2-15,18,20,22H,16-17,19,21H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b7-6+;;
InChIKeyZSNNSBWSBKBWGV-KMXZHCNGSA-L
XLogP6.14
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500766.74
LogP ≤ 56.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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'}

Analyze 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) (CID 118539930) is 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) is COc1ccc(/C=C/c2cc[n+]3c(c2)-c2c(ccc4c2-c2c5ccccc5cc[n+]2CC4)CC3)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is ZSNNSBWSBKBWGV-KMXZHCNGSA-L. The full InChI is InChI=1S/C33H28N2O.2CHF3O3S/c1-36-28-12-8-23(9-13-28)6-7-24-14-18-34-19-16-26-10-11-27-17-21-35-20-15-25-4-2-3-5-29(25)33(35)32(27)31(26)30(34)22-24;2*2-1(3,4)8(5,6)7/h2-15,18,20,22H,16-17,19,21H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b7-6+;;.
What are the key properties of 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)?
5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 766.74 g/mol, XLogP of 6.14, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-methoxyphenyl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539930), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).