5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)

C41H34F6N2O7S2 — CID 118539916

IUPAC5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C39H34N2O.2CHF3O3S/c1-25-26(2)34-17-21-41-19-15-29-6-4-5-7-35(29)39(41)38(34)37-33(25)16-20-40-18-14-28(23-36(37)40)9-8-27-10-11-31-24-32(42-3)13-12-30(31)22-27;2*2-1(3,4)8(5,6)7/h4-15,18-19,22-24H,16-17,20-21H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b9-8+;;
InChIKeyZIQXBMKTEDIWLL-YEUQMBKVSA-L
MW844.85 g/mol
LogP7.91
Rot. Bonds3

About 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)

5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 118539916) has the molecular formula C41H34F6N2O7S2 and a molecular weight of 844.85 g/mol. Its IUPAC name is 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)
PubChem CID118539916
Molecular FormulaC41H34F6N2O7S2
Molecular Weight844.85 g/mol
Exact Mass844.17
IUPAC Name5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)
SMILESCOc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C39H34N2O.2CHF3O3S/c1-25-26(2)34-17-21-41-19-15-29-6-4-5-7-35(29)39(41)38(34)37-33(25)16-20-40-18-14-28(23-36(37)40)9-8-27-10-11-31-24-32(42-3)13-12-30(31)22-27;2*2-1(3,4)8(5,6)7/h4-15,18-19,22-24H,16-17,20-21H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b9-8+;;
InChIKeyZIQXBMKTEDIWLL-YEUQMBKVSA-L
XLogP7.91
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500844.85
LogP ≤ 57.91
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-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) (CID 118539916) is 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) is COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(c(C)c(C)c5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is ZIQXBMKTEDIWLL-YEUQMBKVSA-L. The full InChI is InChI=1S/C39H34N2O.2CHF3O3S/c1-25-26(2)34-17-21-41-19-15-29-6-4-5-7-35(29)39(41)38(34)37-33(25)16-20-40-18-14-28(23-36(37)40)9-8-27-10-11-31-24-32(42-3)13-12-30(31)22-27;2*2-1(3,4)8(5,6)7/h4-15,18-19,22-24H,16-17,20-21H2,1-3H3;2*(H,5,6,7)/q+2;;/p-2/b9-8+;;.
What are the key properties of 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate)?
5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 844.85 g/mol, XLogP of 7.91, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(6-methoxynaphthalen-2-yl)ethenyl]-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-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).