7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate)

C50H40F6N4O6S2 — CID 126738798

IUPAC7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cccc2[n+]1CCCc1ccc3c(c1-2)-c1cccc(/C=C/c2ccc(-c4ccccn4)cc2)[n+]1CCC3)\c1ccc(-c2ccccn2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C48H40N4.2CHF3O3S/c1-3-31-49-43(13-1)37-23-17-35(18-24-37)21-29-41-11-5-15-45-47-39(9-7-33-51(41)45)27-28-40-10-8-34-52-42(12-6-16-46(52)48(40)47)30-22-36-19-25-38(26-20-36)44-14-2-4-32-50-44;2*2-1(3,4)8(5,6)7/h1-6,11-32H,7-10,33-34H2;2*(H,5,6,7)/q+2;;/p-2/b29-21+,30-22+;;
InChIKeyJOSIUBJUOHMSGS-HEVKTJNJSA-L
MW971.01 g/mol
LogP10.06
Rot. Bonds6

About 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate)

7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738798) has the molecular formula C50H40F6N4O6S2 and a molecular weight of 971.01 g/mol. Its IUPAC name is 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738798
Molecular FormulaC50H40F6N4O6S2
Molecular Weight971.01 g/mol
Exact Mass970.23
IUPAC Name7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cccc2[n+]1CCCc1ccc3c(c1-2)-c1cccc(/C=C/c2ccc(-c4ccccn4)cc2)[n+]1CCC3)\c1ccc(-c2ccccn2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C48H40N4.2CHF3O3S/c1-3-31-49-43(13-1)37-23-17-35(18-24-37)21-29-41-11-5-15-45-47-39(9-7-33-51(41)45)27-28-40-10-8-34-52-42(12-6-16-46(52)48(40)47)30-22-36-19-25-38(26-20-36)44-14-2-4-32-50-44;2*2-1(3,4)8(5,6)7/h1-6,11-32H,7-10,33-34H2;2*(H,5,6,7)/q+2;;/p-2/b29-21+,30-22+;;
InChIKeyJOSIUBJUOHMSGS-HEVKTJNJSA-L
XLogP10.06
TPSA147.94 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500971.01
LogP ≤ 510.06
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 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate) (CID 126738798) is 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate) is C(=C/c1cccc2[n+]1CCCc1ccc3c(c1-2)-c1cccc(/C=C/c2ccc(-c4ccccn4)cc2)[n+]1CCC3)\c1ccc(-c2ccccn2)cc1.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F.
What is the InChIKey of 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is JOSIUBJUOHMSGS-HEVKTJNJSA-L. The full InChI is InChI=1S/C48H40N4.2CHF3O3S/c1-3-31-49-43(13-1)37-23-17-35(18-24-37)21-29-41-11-5-15-45-47-39(9-7-33-51(41)45)27-28-40-10-8-34-52-42(12-6-16-46(52)48(40)47)30-22-36-19-25-38(26-20-36)44-14-2-4-32-50-44;2*2-1(3,4)8(5,6)7/h1-6,11-32H,7-10,33-34H2;2*(H,5,6,7)/q+2;;/p-2/b29-21+,30-22+;;.
What are the key properties of 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate)?
7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 971.01 g/mol, XLogP of 10.06, 6 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 7,20-bis[(E)-2-(4-pyridin-2-ylphenyl)ethenyl]-8,19-diazoniapentacyclo[13.9.0.02,12.03,8.019,24]tetracosa-1(15),2(12),3,5,7,13,19,21,23-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).