27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)

C38H30F6N2O6S4 — CID 126738840

IUPAC27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cc2ccccc2[n+]2c1-c1c(ccc3c1-c1cccc[n+]1CCC3)CCC2)\c1ccc(-c2cccs2)s1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H30N2S2.2CHF3O3S/c1-2-11-30-27(8-1)24-28(16-17-29-18-19-33(40-29)32-13-7-23-39-32)36-35-26(10-6-22-38(30)36)15-14-25-9-5-21-37-20-4-3-12-31(37)34(25)35;2*2-1(3,4)8(5,6)7/h1-4,7-8,11-20,23-24H,5-6,9-10,21-22H2;2*(H,5,6,7)/q+2;;/p-2/b17-16+;;
InChIKeyOXWYTECHSYFJDS-WXIBIURSSA-L
MW852.92 g/mol
LogP8.70
Rot. Bonds3

About 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)

27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 126738840) has the molecular formula C38H30F6N2O6S4 and a molecular weight of 852.92 g/mol. Its IUPAC name is 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)
PubChem CID126738840
Molecular FormulaC38H30F6N2O6S4
Molecular Weight852.92 g/mol
Exact Mass852.09
IUPAC Name27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cc2ccccc2[n+]2c1-c1c(ccc3c1-c1cccc[n+]1CCC3)CCC2)\c1ccc(-c2cccs2)s1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C36H30N2S2.2CHF3O3S/c1-2-11-30-27(8-1)24-28(16-17-29-18-19-33(40-29)32-13-7-23-39-32)36-35-26(10-6-22-38(30)36)15-14-25-9-5-21-37-20-4-3-12-31(37)34(25)35;2*2-1(3,4)8(5,6)7/h1-4,7-8,11-20,23-24H,5-6,9-10,21-22H2;2*(H,5,6,7)/q+2;;/p-2/b17-16+;;
InChIKeyOXWYTECHSYFJDS-WXIBIURSSA-L
XLogP8.70
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds3
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500852.92
LogP ≤ 58.70
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'}

Analyze 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) with MolForge

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Frequently Asked Questions

What is the IUPAC name of 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) (CID 126738840) is 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) is C(=C/c1cc2ccccc2[n+]2c1-c1c(ccc3c1-c1cccc[n+]1CCC3)CCC2)\c1ccc(-c2cccs2)s1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is OXWYTECHSYFJDS-WXIBIURSSA-L. The full InChI is InChI=1S/C36H30N2S2.2CHF3O3S/c1-2-11-30-27(8-1)24-28(16-17-29-18-19-33(40-29)32-13-7-23-39-32)36-35-26(10-6-22-38(30)36)15-14-25-9-5-21-37-20-4-3-12-31(37)34(25)35;2*2-1(3,4)8(5,6)7/h1-4,7-8,11-20,23-24H,5-6,9-10,21-22H2;2*(H,5,6,7)/q+2;;/p-2/b17-16+;;.
What are the key properties of 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate)?
27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 852.92 g/mol, XLogP of 8.70, 3 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[(E)-2-(5-thiophen-2-ylthiophen-2-yl)ethenyl]-8,19-diazoniahexacyclo[13.13.0.02,12.03,8.019,28.020,25]octacosa-1(15),2(12),3,5,7,13,19(28),20,22,24,26-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).