5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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)

C40H35F6N3O6S2 — CID 118539906

IUPAC5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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)
SMILESC(=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CC3)CC2)\c1cc2c3c(c1)CCCN3CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H35N3.2CHF3O3S/c1-2-8-33-28(5-1)14-21-41-22-16-30-12-11-29-15-20-39-19-13-26(25-34(39)35(29)36(30)38(33)41)9-10-27-23-31-6-3-17-40-18-4-7-32(24-27)37(31)40;2*2-1(3,4)8(5,6)7/h1-2,5,8-14,19,21,23-25H,3-4,6-7,15-18,20,22H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyUALPMWCVGLROIL-UHFFFAOYSA-L
MW831.86 g/mol
LogP6.83
Rot. Bonds2

About 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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 118539906) has the molecular formula C40H35F6N3O6S2 and a molecular weight of 831.86 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-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-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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 CID118539906
Molecular FormulaC40H35F6N3O6S2
Molecular Weight831.86 g/mol
Exact Mass831.19
IUPAC Name5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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)
SMILESC(=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CC3)CC2)\c1cc2c3c(c1)CCCN3CCC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H35N3.2CHF3O3S/c1-2-8-33-28(5-1)14-21-41-22-16-30-12-11-29-15-20-39-19-13-26(25-34(39)35(29)36(30)38(33)41)9-10-27-23-31-6-3-17-40-18-4-7-32(24-27)37(31)40;2*2-1(3,4)8(5,6)7/h1-2,5,8-14,19,21,23-25H,3-4,6-7,15-18,20,22H2;2*(H,5,6,7)/q+2;;/p-2
InChIKeyUALPMWCVGLROIL-UHFFFAOYSA-L
XLogP6.83
TPSA125.40 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500831.86
LogP ≤ 56.83
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'}

Analyze 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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) with MolForge

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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-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-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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 118539906) is 5-[(E)-2-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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 C(=C/c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[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-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 UALPMWCVGLROIL-UHFFFAOYSA-L. The full InChI is InChI=1S/C38H35N3.2CHF3O3S/c1-2-8-33-28(5-1)14-21-41-22-16-30-12-11-29-15-20-39-19-13-26(25-34(39)35(29)36(30)38(33)41)9-10-27-23-31-6-3-17-40-18-4-7-32(24-27)37(31)40;2*2-1(3,4)8(5,6)7/h1-2,5,8-14,19,21,23-25H,3-4,6-7,15-18,20,22H2;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-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-(1-azatricyclo[7.3.1.05,13]trideca-5,7,9(13)-trien-7-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 831.86 g/mol, XLogP of 6.83, 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-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 118539906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).