7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

C37H32F6N2O7S2 — CID 118539908

IUPAC7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc(/C=C/c2cccc3[n+]2CCc2c(C)c(C)c4c(c2-3)-c2c3ccccc3cc[n+]2CC4)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H32N2O.2CHF3O3S/c1-23-24(2)30-18-21-36-20-17-26-7-4-5-9-31(26)35(36)34(30)33-29(23)19-22-37-27(8-6-10-32(33)37)14-11-25-12-15-28(38-3)16-13-25;2*2-1(3,4)8(5,6)7/h4-17,20H,18-19,21-22H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b14-11+;;
InChIKeyKLUAKYQCCSNBMX-IVKCLRODSA-L
MW794.79 g/mol
LogP6.76
Rot. Bonds3

About 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 118539908) has the molecular formula C37H32F6N2O7S2 and a molecular weight of 794.79 g/mol. Its IUPAC name is 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
PubChem CID118539908
Molecular FormulaC37H32F6N2O7S2
Molecular Weight794.79 g/mol
Exact Mass794.16
IUPAC Name7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc(/C=C/c2cccc3[n+]2CCc2c(C)c(C)c4c(c2-3)-c2c3ccccc3cc[n+]2CC4)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C35H32N2O.2CHF3O3S/c1-23-24(2)30-18-21-36-20-17-26-7-4-5-9-31(26)35(36)34(30)33-29(23)19-22-37-27(8-6-10-32(33)37)14-11-25-12-15-28(38-3)16-13-25;2*2-1(3,4)8(5,6)7/h4-17,20H,18-19,21-22H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b14-11+;;
InChIKeyKLUAKYQCCSNBMX-IVKCLRODSA-L
XLogP6.76
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 ≤ 56.76
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 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (CID 118539908) is 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is COc1ccc(/C=C/c2cccc3[n+]2CCc2c(C)c(C)c4c(c2-3)-c2c3ccccc3cc[n+]2CC4)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is KLUAKYQCCSNBMX-IVKCLRODSA-L. The full InChI is InChI=1S/C35H32N2O.2CHF3O3S/c1-23-24(2)30-18-21-36-20-17-26-7-4-5-9-31(26)35(36)34(30)33-29(23)19-22-37-27(8-6-10-32(33)37)14-11-25-12-15-28(38-3)16-13-25;2*2-1(3,4)8(5,6)7/h4-17,20H,18-19,21-22H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b14-11+;;.
What are the key properties of 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 794.79 g/mol, XLogP of 6.76, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 7-[(E)-2-(4-methoxyphenyl)ethenyl]-12,13-dimethyl-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3,5,7,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539908), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).