5,7-bis[(E)-2-(1-benzofuran-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)

C42H30F6N2O8S2 — CID 126738859

IUPAC5,7-bis[(E)-2-(1-benzofuran-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)
SMILESC(=C/c1cc2ccccc2o1)\c1cc(/C=C/c2cc3ccccc3o2)[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
InChIInChI=1S/C40H30N2O2.2CHF3O3S/c1-3-10-37-30(7-1)25-33(43-37)16-12-27-23-32(15-17-34-26-31-8-2-4-11-38(31)44-34)42-22-19-29-14-13-28-18-21-41-20-6-5-9-35(41)39(28)40(29)36(42)24-27;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/b16-12+,17-15+;;
InChIKeyDPXXRZZYLHBECC-AIXHISHVSA-L
MW868.83 g/mol
LogP8.64
Rot. Bonds4

About 5,7-bis[(E)-2-(1-benzofuran-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-(1-benzofuran-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 126738859) has the molecular formula C42H30F6N2O8S2 and a molecular weight of 868.83 g/mol. Its IUPAC name is 5,7-bis[(E)-2-(1-benzofuran-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 Name5,7-bis[(E)-2-(1-benzofuran-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 CID126738859
Molecular FormulaC42H30F6N2O8S2
Molecular Weight868.83 g/mol
Exact Mass868.13
IUPAC Name5,7-bis[(E)-2-(1-benzofuran-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)
SMILESC(=C/c1cc2ccccc2o1)\c1cc(/C=C/c2cc3ccccc3o2)[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
InChIInChI=1S/C40H30N2O2.2CHF3O3S/c1-3-10-37-30(7-1)25-33(43-37)16-12-27-23-32(15-17-34-26-31-8-2-4-11-38(31)44-34)42-22-19-29-14-13-28-18-21-41-20-6-5-9-35(41)39(28)40(29)36(42)24-27;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/b16-12+,17-15+;;
InChIKeyDPXXRZZYLHBECC-AIXHISHVSA-L
XLogP8.64
TPSA148.44 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500868.83
LogP ≤ 58.64
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-(1-benzofuran-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-(1-benzofuran-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 126738859) is 5,7-bis[(E)-2-(1-benzofuran-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-(1-benzofuran-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-(1-benzofuran-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/c1cc2ccccc2o1)\c1cc(/C=C/c2cc3ccccc3o2)[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-(1-benzofuran-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 DPXXRZZYLHBECC-AIXHISHVSA-L. The full InChI is InChI=1S/C40H30N2O2.2CHF3O3S/c1-3-10-37-30(7-1)25-33(43-37)16-12-27-23-32(15-17-34-26-31-8-2-4-11-38(31)44-34)42-22-19-29-14-13-28-18-21-41-20-6-5-9-35(41)39(28)40(29)36(42)24-27;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/b16-12+,17-15+;;.
What are the key properties of 5,7-bis[(E)-2-(1-benzofuran-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-(1-benzofuran-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 868.83 g/mol, XLogP of 8.64, 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-(1-benzofuran-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 126738859), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).