5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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)

C42H30F6N2O6S6 — CID 126738838

About 5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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 126738838) has the molecular formula C42H30F6N2O6S6 and a molecular weight of 965.10 g/mol. Its IUPAC name is 5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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 Name: 5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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: 126738838
• Molecular Formula: C42H30F6N2O6S6
• Molecular Weight: 965.10 g/mol
• Exact Mass: 964.03
• IUPAC Name: 5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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)
• SMILES: C(=C/c1ccc(-c2cccs2)s1)\c1cc(/C=C/c2ccc(-c3cccs3)s2)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
• InChI: InChI=1S/C40H30N2S4.2CHF3O3S/c1-2-20-41-21-18-28-9-10-29-19-22-42-30(11-13-32-15-17-38(46-32)36-7-4-24-44-36)25-27(26-34(42)40(29)39(28)33(41)5-1)8-12-31-14-16-37(45-31)35-6-3-23-43-35;2*2-1(3,4)8(5,6)7/h1-17,20,23-26H,18-19,21-22H2;2*(H,5,6,7)/q+2;;/p-2/b12-8+,13-11+
• InChIKey: BUUHRFYZCNYGFJ-BCKWKPOXSA-L
• XLogP: 10.73
• TPSA: 122.16 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 6
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	965.10
LogP ≤ 5	10.73
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

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'}

Frequently Asked Questions

What is the IUPAC name of 5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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 126738838) is 5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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/c1ccc(-c2cccs2)s1)\c1cc(/C=C/c2ccc(-c3cccs3)s2)[n+]2c(c1)-c1c(ccc3c1-c1cccc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.

What is the InChIKey of 5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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 BUUHRFYZCNYGFJ-BCKWKPOXSA-L. The full InChI is InChI=1S/C40H30N2S4.2CHF3O3S/c1-2-20-41-21-18-28-9-10-29-19-22-42-30(11-13-32-15-17-38(46-32)36-7-4-24-44-36)25-27(26-34(42)40(29)39(28)33(41)5-1)8-12-31-14-16-37(45-31)35-6-3-23-43-35;2*2-1(3,4)8(5,6)7/h1-17,20,23-26H,18-19,21-22H2;2*(H,5,6,7)/q+2;;/p-2/b12-8+,13-11+;;.

What are the key properties of 5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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 965.10 g/mol, XLogP of 10.73, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 5,7-bis[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-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 126738838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).