5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

C36H33F6N3O6S2 — CID 118539935

IUPAC5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2)\c1cc2c3c(c1)CCCN3CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H33N3.2CHF3O3S/c1-2-15-35-19-13-26-10-11-27-14-20-36-18-12-24(23-31(36)33(27)32(26)30(35)7-1)8-9-25-21-28-5-3-16-37-17-4-6-29(22-25)34(28)37;2*2-1(3,4)8(5,6)7/h1-2,7-12,15,18,21-23H,3-6,13-14,16-17,19-20H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyXXGLYOXWOUAPSV-UHFFFAOYSA-L
MW781.80 g/mol
LogP5.68
Rot. Bonds2

About 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 118539935) has the molecular formula C36H33F6N3O6S2 and a molecular weight of 781.80 g/mol. Its IUPAC name is 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
PubChem CID118539935
Molecular FormulaC36H33F6N3O6S2
Molecular Weight781.80 g/mol
Exact Mass781.17
IUPAC Name5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2)\c1cc2c3c(c1)CCCN3CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C34H33N3.2CHF3O3S/c1-2-15-35-19-13-26-10-11-27-14-20-36-18-12-24(23-31(36)33(27)32(26)30(35)7-1)8-9-25-21-28-5-3-16-37-17-4-6-29(22-25)34(28)37;2*2-1(3,4)8(5,6)7/h1-2,7-12,15,18,21-23H,3-6,13-14,16-17,19-20H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyXXGLYOXWOUAPSV-UHFFFAOYSA-L
XLogP5.68
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500781.80
LogP ≤ 55.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_B(251)', 'substructure': 'N/A'}, {'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-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (CID 118539935) is 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is C(=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2)\c1cc2c3c(c1)CCCN3CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is XXGLYOXWOUAPSV-UHFFFAOYSA-L. The full InChI is InChI=1S/C34H33N3.2CHF3O3S/c1-2-15-35-19-13-26-10-11-27-14-20-36-18-12-24(23-31(36)33(27)32(26)30(35)7-1)8-9-25-21-28-5-3-16-37-17-4-6-29(22-25)34(28)37;2*2-1(3,4)8(5,6)7/h1-2,7-12,15,18,21-23H,3-6,13-14,16-17,19-20H2;2*(H,5,6,7)/q+2;;/p-2.
What are the key properties of 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 781.80 g/mol, XLogP of 5.68, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-yl)ethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 118539935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).