5-[(E)-2-(6-methoxynaphthalen-2-yl)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)

C39H30F6N2O7S2 — CID 118539886

IUPAC5-[(E)-2-(6-methoxynaphthalen-2-yl)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)
SMILESCOc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C37H30N2O.2CHF3O3S/c1-40-32-13-12-30-22-25(8-9-31(30)24-32)6-7-26-14-18-38-19-16-28-10-11-29-17-21-39-20-15-27-4-2-3-5-33(27)37(39)36(29)35(28)34(38)23-26;2*2-1(3,4)8(5,6)7/h2-15,18,20,22-24H,16-17,19,21H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b7-6+;;
InChIKeyIHBYDFBQCZMBBX-KMXZHCNGSA-L
MW816.80 g/mol
LogP7.30
Rot. Bonds3

About 5-[(E)-2-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)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 118539886) has the molecular formula C39H30F6N2O7S2 and a molecular weight of 816.80 g/mol. Its IUPAC name is 5-[(E)-2-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)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 CID118539886
Molecular FormulaC39H30F6N2O7S2
Molecular Weight816.80 g/mol
Exact Mass816.14
IUPAC Name5-[(E)-2-(6-methoxynaphthalen-2-yl)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)
SMILESCOc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-c3c6ccccc6cc[n+]3CC5)CC4)ccc2c1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C37H30N2O.2CHF3O3S/c1-40-32-13-12-30-22-25(8-9-31(30)24-32)6-7-26-14-18-38-19-16-28-10-11-29-17-21-39-20-15-27-4-2-3-5-33(27)37(39)36(29)35(28)34(38)23-26;2*2-1(3,4)8(5,6)7/h2-15,18,20,22-24H,16-17,19,21H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b7-6+;;
InChIKeyIHBYDFBQCZMBBX-KMXZHCNGSA-L
XLogP7.30
TPSA131.39 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500816.80
LogP ≤ 57.30
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 5-[(E)-2-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)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 118539886) is 5-[(E)-2-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)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 COc1ccc2cc(/C=C/c3cc[n+]4c(c3)-c3c(ccc5c3-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]-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 IHBYDFBQCZMBBX-KMXZHCNGSA-L. The full InChI is InChI=1S/C37H30N2O.2CHF3O3S/c1-40-32-13-12-30-22-25(8-9-31(30)24-32)6-7-26-14-18-38-19-16-28-10-11-29-17-21-39-20-15-27-4-2-3-5-33(27)37(39)36(29)35(28)34(38)23-26;2*2-1(3,4)8(5,6)7/h2-15,18,20,22-24H,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-(6-methoxynaphthalen-2-yl)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-(6-methoxynaphthalen-2-yl)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 816.80 g/mol, XLogP of 7.30, 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]-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 118539886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).