27-[(E)-2-(3-methyl-1-benzothiophen-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)

C39H32F6N2O6S3 — CID 126738842

IUPAC27-[(E)-2-(3-methyl-1-benzothiophen-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)
SMILESCc1c(/C=C/c2cc3ccccc3[n+]3c2-c2c(ccc4c2-c2cccc[n+]2CCC4)CCC3)sc2ccccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C37H32N2S.2CHF3O3S/c1-25-30-13-3-5-16-34(30)40-33(25)20-19-29-24-28-10-2-4-14-31(28)39-23-9-12-27-18-17-26-11-8-22-38-21-7-6-15-32(38)35(26)36(27)37(29)39;2*2-1(3,4)8(5,6)7/h2-7,10,13-21,24H,8-9,11-12,22-23H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b20-19+;;
InChIKeyLLWKJCOACJREIN-LLIZZRELSA-L
MW834.88 g/mol
LogP8.44
Rot. Bonds2

About 27-[(E)-2-(3-methyl-1-benzothiophen-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-(3-methyl-1-benzothiophen-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 126738842) has the molecular formula C39H32F6N2O6S3 and a molecular weight of 834.88 g/mol. Its IUPAC name is 27-[(E)-2-(3-methyl-1-benzothiophen-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-(3-methyl-1-benzothiophen-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 CID126738842
Molecular FormulaC39H32F6N2O6S3
Molecular Weight834.88 g/mol
Exact Mass834.13
IUPAC Name27-[(E)-2-(3-methyl-1-benzothiophen-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)
SMILESCc1c(/C=C/c2cc3ccccc3[n+]3c2-c2c(ccc4c2-c2cccc[n+]2CCC4)CCC3)sc2ccccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C37H32N2S.2CHF3O3S/c1-25-30-13-3-5-16-34(30)40-33(25)20-19-29-24-28-10-2-4-14-31(28)39-23-9-12-27-18-17-26-11-8-22-38-21-7-6-15-32(38)35(26)36(27)37(29)39;2*2-1(3,4)8(5,6)7/h2-7,10,13-21,24H,8-9,11-12,22-23H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b20-19+;;
InChIKeyLLWKJCOACJREIN-LLIZZRELSA-L
XLogP8.44
TPSA122.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500834.88
LogP ≤ 58.44
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'}

Analyze 27-[(E)-2-(3-methyl-1-benzothiophen-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-(3-methyl-1-benzothiophen-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-(3-methyl-1-benzothiophen-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 126738842) is 27-[(E)-2-(3-methyl-1-benzothiophen-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-(3-methyl-1-benzothiophen-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-(3-methyl-1-benzothiophen-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 Cc1c(/C=C/c2cc3ccccc3[n+]3c2-c2c(ccc4c2-c2cccc[n+]2CCC4)CCC3)sc2ccccc12.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 27-[(E)-2-(3-methyl-1-benzothiophen-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 LLWKJCOACJREIN-LLIZZRELSA-L. The full InChI is InChI=1S/C37H32N2S.2CHF3O3S/c1-25-30-13-3-5-16-34(30)40-33(25)20-19-29-24-28-10-2-4-14-31(28)39-23-9-12-27-18-17-26-11-8-22-38-21-7-6-15-32(38)35(26)36(27)37(29)39;2*2-1(3,4)8(5,6)7/h2-7,10,13-21,24H,8-9,11-12,22-23H2,1H3;2*(H,5,6,7)/q+2;;/p-2/b20-19+;;.
What are the key properties of 27-[(E)-2-(3-methyl-1-benzothiophen-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-(3-methyl-1-benzothiophen-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 834.88 g/mol, XLogP of 8.44, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 27-[(E)-2-(3-methyl-1-benzothiophen-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 126738842), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).