26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)

C37H32F6N2O7S2 — CID 118539911

IUPAC26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc(/C=C/c2cc3[n+](c4ccccc24)CCCc2ccc4c(c2-3)-c2cccc[n+]2CCC4)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H32N2O.2CHF3O3S/c1-38-29-19-14-25(15-20-29)13-16-28-24-33-35-27(9-7-23-37(33)31-11-3-2-10-30(28)31)18-17-26-8-6-22-36-21-5-4-12-32(36)34(26)35;2*2-1(3,4)8(5,6)7/h2-5,10-21,24H,6-9,22-23H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b16-13+;;
InChIKeyXHHAQLQVSZOQGX-YNHPUKFJSA-L
MW794.79 g/mol
LogP6.92
Rot. Bonds3

About 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)

26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 118539911) has the molecular formula C37H32F6N2O7S2 and a molecular weight of 794.79 g/mol. Its IUPAC name is 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)
PubChem CID118539911
Molecular FormulaC37H32F6N2O7S2
Molecular Weight794.79 g/mol
Exact Mass794.16
IUPAC Name26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc(/C=C/c2cc3[n+](c4ccccc24)CCCc2ccc4c(c2-3)-c2cccc[n+]2CCC4)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H32N2O.2CHF3O3S/c1-38-29-19-14-25(15-20-29)13-16-28-24-33-35-27(9-7-23-37(33)31-11-3-2-10-30(28)31)18-17-26-8-6-22-36-21-5-4-12-32(36)34(26)35;2*2-1(3,4)8(5,6)7/h2-5,10-21,24H,6-9,22-23H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b16-13+;;
InChIKeyXHHAQLQVSZOQGX-YNHPUKFJSA-L
XLogP6.92
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.79
LogP ≤ 56.92
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'}

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Frequently Asked Questions

What is the IUPAC name of 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) (CID 118539911) is 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) is COc1ccc(/C=C/c2cc3[n+](c4ccccc24)CCCc2ccc4c(c2-3)-c2cccc[n+]2CCC4)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is XHHAQLQVSZOQGX-YNHPUKFJSA-L. The full InChI is InChI=1S/C35H32N2O.2CHF3O3S/c1-38-29-19-14-25(15-20-29)13-16-28-24-33-35-27(9-7-23-37(33)31-11-3-2-10-30(28)31)18-17-26-8-6-22-36-21-5-4-12-32(36)34(26)35;2*2-1(3,4)8(5,6)7/h2-5,10-21,24H,6-9,22-23H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b16-13+;;.
What are the key properties of 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)?
26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 794.79 g/mol, XLogP of 6.92, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 26-[(E)-2-(4-methoxyphenyl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539911), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).