5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

C36H26F6N2O7S2 — CID 126738884

IUPAC5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cccc2c1oc1ccccc12)\c1cc[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/C34H26N2O.2CHF3O3S/c1-2-10-31-27(7-1)28-8-5-6-26(34(28)37-31)12-11-23-15-19-36-21-17-25-14-13-24-16-20-35-18-4-3-9-29(35)32(24)33(25)30(36)22-23;2*2-1(3,4)8(5,6)7/h1-15,18-19,22H,16-17,20-21H2;2*(H,5,6,7)/q+2;;/p-2/b12-11+;;
InChIKeyOWLDKMAQBKKNEB-YHPRVSEPSA-L
MW776.73 g/mol
LogP6.88
Rot. Bonds2

About 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)

5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (PubChem CID 126738884) has the molecular formula C36H26F6N2O7S2 and a molecular weight of 776.73 g/mol. Its IUPAC name is 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).

Molecular Properties

Compound Name5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
PubChem CID126738884
Molecular FormulaC36H26F6N2O7S2
Molecular Weight776.73 g/mol
Exact Mass776.11
IUPAC Name5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)
SMILESC(=C/c1cccc2c1oc1ccccc12)\c1cc[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/C34H26N2O.2CHF3O3S/c1-2-10-31-27(7-1)28-8-5-6-26(34(28)37-31)12-11-23-15-19-36-21-17-25-14-13-24-16-20-35-18-4-3-9-29(35)32(24)33(25)30(36)22-23;2*2-1(3,4)8(5,6)7/h1-15,18-19,22H,16-17,20-21H2;2*(H,5,6,7)/q+2;;/p-2/b12-11+;;
InChIKeyOWLDKMAQBKKNEB-YHPRVSEPSA-L
XLogP6.88
TPSA135.30 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms53
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500776.73
LogP ≤ 56.88
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-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The IUPAC name of 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) (CID 126738884) is 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate).
What is the SMILES notation for 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The canonical SMILES for 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is C(=C/c1cccc2c1oc1ccccc12)\c1cc[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-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
The InChIKey is OWLDKMAQBKKNEB-YHPRVSEPSA-L. The full InChI is InChI=1S/C34H26N2O.2CHF3O3S/c1-2-10-31-27(7-1)28-8-5-6-26(34(28)37-31)12-11-23-15-19-36-21-17-25-14-13-24-16-20-35-18-4-3-9-29(35)32(24)33(25)30(36)22-23;2*2-1(3,4)8(5,6)7/h1-15,18-19,22H,16-17,20-21H2;2*(H,5,6,7)/q+2;;/p-2/b12-11+;;.
What are the key properties of 5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate)?
5-[(E)-2-dibenzofuran-4-ylethenyl]-8,17-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) has a molecular weight of 776.73 g/mol, XLogP of 6.88, 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-diazoniapentacyclo[12.8.0.02,11.03,8.017,22]docosa-1(14),2(11),3(8),4,6,12,17,19,21-nonaene;bis(trifluoromethanesulfonate) is sourced from PubChem (CID 126738884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).