5-[(E)-2-(4-phenylthiophen-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)

C38H28F6N2O6S3 — CID 126738874

IUPAC5-[(E)-2-(4-phenylthiophen-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)
SMILESC(=C/c1cc(-c2ccccc2)cs1)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H28N2S.2CHF3O3S/c1-2-6-26(7-3-1)30-23-31(39-24-30)13-10-25-14-18-37-19-16-28-11-12-29-17-21-38-20-15-27-8-4-5-9-32(27)36(38)35(29)34(28)33(37)22-25;2*2-1(3,4)8(5,6)7/h1-15,18,20,22-24H,16-17,19,21H2;2*(H,5,6,7)/q+2;;/p-2/b13-10+;;
InChIKeyWVNPRFQTPDGENJ-JFXLULTRSA-L
MW818.84 g/mol
LogP7.86
Rot. Bonds3

About 5-[(E)-2-(4-phenylthiophen-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-(4-phenylthiophen-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 126738874) has the molecular formula C38H28F6N2O6S3 and a molecular weight of 818.84 g/mol. Its IUPAC name is 5-[(E)-2-(4-phenylthiophen-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-(4-phenylthiophen-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 CID126738874
Molecular FormulaC38H28F6N2O6S3
Molecular Weight818.84 g/mol
Exact Mass818.10
IUPAC Name5-[(E)-2-(4-phenylthiophen-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)
SMILESC(=C/c1cc(-c2ccccc2)cs1)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H28N2S.2CHF3O3S/c1-2-6-26(7-3-1)30-23-31(39-24-30)13-10-25-14-18-37-19-16-28-11-12-29-17-21-38-20-15-27-8-4-5-9-32(27)36(38)35(29)34(28)33(37)22-25;2*2-1(3,4)8(5,6)7/h1-15,18,20,22-24H,16-17,19,21H2;2*(H,5,6,7)/q+2;;/p-2/b13-10+;;
InChIKeyWVNPRFQTPDGENJ-JFXLULTRSA-L
XLogP7.86
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500818.84
LogP ≤ 57.86
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-(4-phenylthiophen-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-(4-phenylthiophen-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 126738874) is 5-[(E)-2-(4-phenylthiophen-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-(4-phenylthiophen-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-(4-phenylthiophen-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 C(=C/c1cc(-c2ccccc2)cs1)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5-[(E)-2-(4-phenylthiophen-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 WVNPRFQTPDGENJ-JFXLULTRSA-L. The full InChI is InChI=1S/C36H28N2S.2CHF3O3S/c1-2-6-26(7-3-1)30-23-31(39-24-30)13-10-25-14-18-37-19-16-28-11-12-29-17-21-38-20-15-27-8-4-5-9-32(27)36(38)35(29)34(28)33(37)22-25;2*2-1(3,4)8(5,6)7/h1-15,18,20,22-24H,16-17,19,21H2;2*(H,5,6,7)/q+2;;/p-2/b13-10+;;.
What are the key properties of 5-[(E)-2-(4-phenylthiophen-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-(4-phenylthiophen-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 818.84 g/mol, XLogP of 7.86, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-(4-phenylthiophen-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 126738874), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).