5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

C34H26F6N2O6S4 — CID 126738782

IUPAC5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cc(/C=C/c2ccsc2)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2)\c1ccsc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H26N2S2.2CHF3O3S/c1-2-14-33-15-10-26-7-8-27-11-16-34-28(9-6-24-13-18-36-22-24)19-25(5-4-23-12-17-35-21-23)20-30(34)32(27)31(26)29(33)3-1;2*2-1(3,4)8(5,6)7/h1-9,12-14,17-22H,10-11,15-16H2;2*(H,5,6,7)/q+2;;/p-2/b5-4+,9-6+;;
InChIKeyIRDWJHJZZYZZAY-YXRAXSSYSA-L
MW800.85 g/mol
LogP7.27
Rot. Bonds4

About 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738782) has the molecular formula C34H26F6N2O6S4 and a molecular weight of 800.85 g/mol. Its IUPAC name is 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738782
Molecular FormulaC34H26F6N2O6S4
Molecular Weight800.85 g/mol
Exact Mass800.06
IUPAC Name5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cc(/C=C/c2ccsc2)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2)\c1ccsc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C32H26N2S2.2CHF3O3S/c1-2-14-33-15-10-26-7-8-27-11-16-34-28(9-6-24-13-18-36-22-24)19-25(5-4-23-12-17-35-21-23)20-30(34)32(27)31(26)29(33)3-1;2*2-1(3,4)8(5,6)7/h1-9,12-14,17-22H,10-11,15-16H2;2*(H,5,6,7)/q+2;;/p-2/b5-4+,9-6+;;
InChIKeyIRDWJHJZZYZZAY-YXRAXSSYSA-L
XLogP7.27
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500800.85
LogP ≤ 57.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

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 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (CID 126738782) is 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is C(=C/c1cc(/C=C/c2ccsc2)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2)\c1ccsc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is IRDWJHJZZYZZAY-YXRAXSSYSA-L. The full InChI is InChI=1S/C32H26N2S2.2CHF3O3S/c1-2-14-33-15-10-26-7-8-27-11-16-34-28(9-6-24-13-18-36-22-24)19-25(5-4-23-12-17-35-21-23)20-30(34)32(27)31(26)29(33)3-1;2*2-1(3,4)8(5,6)7/h1-9,12-14,17-22H,10-11,15-16H2;2*(H,5,6,7)/q+2;;/p-2/b5-4+,9-6+;;.
What are the key properties of 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 800.85 g/mol, XLogP of 7.27, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5,7-bis[(E)-2-thiophen-3-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3,5,7,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738782), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).