5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

C40H28F6N2O7S2 — CID 126738871

IUPAC5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cccc2c1oc1ccccc12)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H28N2O.2CHF3O3S/c1-2-8-30-26(6-1)17-22-40-23-19-28-15-14-27-18-21-39-20-16-25(24-33(39)35(27)36(28)37(30)40)12-13-29-7-5-10-32-31-9-3-4-11-34(31)41-38(29)32;2*2-1(3,4)8(5,6)7/h1-17,20,22,24H,18-19,21,23H2;2*(H,5,6,7)/q+2;;/p-2/b13-12+;;
InChIKeyCNJMKGZPLIKOJJ-HPAIREQNSA-L
MW826.79 g/mol
LogP8.03
Rot. Bonds2

About 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)

5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (PubChem CID 126738871) has the molecular formula C40H28F6N2O7S2 and a molecular weight of 826.79 g/mol. Its IUPAC name is 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
PubChem CID126738871
Molecular FormulaC40H28F6N2O7S2
Molecular Weight826.79 g/mol
Exact Mass826.12
IUPAC Name5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cccc2c1oc1ccccc12)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[n+]1CC3)CC2.O=S(=O)([O-])C(F)(F)F.O=S(=O)([O-])C(F)(F)F
InChIInChI=1S/C38H28N2O.2CHF3O3S/c1-2-8-30-26(6-1)17-22-40-23-19-28-15-14-27-18-21-39-20-16-25(24-33(39)35(27)36(28)37(30)40)12-13-29-7-5-10-32-31-9-3-4-11-34(31)41-38(29)32;2*2-1(3,4)8(5,6)7/h1-17,20,22,24H,18-19,21,23H2;2*(H,5,6,7)/q+2;;/p-2/b13-12+;;
InChIKeyCNJMKGZPLIKOJJ-HPAIREQNSA-L
XLogP8.03
TPSA135.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500826.79
LogP ≤ 58.03
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'}

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Frequently Asked Questions

What is the IUPAC name of 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) (CID 126738871) is 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is C(=C/c1cccc2c1oc1ccccc12)\c1cc[n+]2c(c1)-c1c(ccc3c1-c1c4ccccc4cc[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-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
The InChIKey is CNJMKGZPLIKOJJ-HPAIREQNSA-L. The full InChI is InChI=1S/C38H28N2O.2CHF3O3S/c1-2-8-30-26(6-1)17-22-40-23-19-28-15-14-27-18-21-39-20-16-25(24-33(39)35(27)36(28)37(30)40)12-13-29-7-5-10-32-31-9-3-4-11-34(31)41-38(29)32;2*2-1(3,4)8(5,6)7/h1-17,20,22,24H,18-19,21,23H2;2*(H,5,6,7)/q+2;;/p-2/b13-12+;;.
What are the key properties of 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate)?
5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) has a molecular weight of 826.79 g/mol, XLogP of 8.03, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniahexacyclo[12.12.0.02,11.03,8.017,26.020,25]hexacosa-1(14),2(11),3(8),4,6,12,17(26),18,20,22,24-undecaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).