1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene

C76H68B2F12N2O14 — CID 139180544

About 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene

1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene (PubChem CID 139180544) has the molecular formula C76H68B2F12N2O14 and a molecular weight of 1482.98 g/mol. Its IUPAC name is 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene.

Molecular Properties

• Compound Name: 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene
• PubChem CID: 139180544
• Molecular Formula: C76H68B2F12N2O14
• Molecular Weight: 1482.98 g/mol
• Exact Mass: 1482.47
• IUPAC Name: 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene
• SMILES: FC(F)(F)c1cc([B-]2([n+]3ccc(/C=C/c4cc[n+]([B-]5(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)Oc6ccccc6O5)cc4)cc3)Oc3ccccc3O2)cc(C(F)(F)F)c1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2
• InChI: InChI=1S/C40H24B2F12N2O4.C36H44O10/c43-37(44,45)27-19-28(38(46,47)48)22-31(21-27)41(57-33-5-1-2-6-34(33)58-41)55-15-11-25(12-16-55)9-10-26-13-17-56(18-14-26)42(59-35-7-3-4-8-36(35)60-42)32-23-29(39(49,50)51)20-30(24-32)40(52,53)54;1-5-29-30-6-2-10-34(29)44-26-22-40-18-14-38-16-20-42-24-28-46-36-12-4-7-31-32(36)8-3-11-35(31)45-27-23-41-19-15-37-13-17-39-21-25-43-33(30)9-1/h1-24H;1-12H,13-28H2/b10-9+
• InChIKey: XNZZSMCAQSYGNG-RRABGKBLSA-N
• XLogP: 14.16
• TPSA: 136.98 Ų
• H-Bond Acceptors: 14
• Rotatable Bonds: 6
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1482.98
LogP ≤ 5	14.16
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene?

The IUPAC name of 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene (CID 139180544) is 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene.

What is the SMILES notation for 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene?

The canonical SMILES for 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene is FC(F)(F)c1cc([B-]2([n+]3ccc(/C=C/c4cc[n+]([B-]5(c6cc(C(F)(F)F)cc(C(F)(F)F)c6)Oc6ccccc6O5)cc4)cc3)Oc3ccccc3O2)cc(C(F)(F)F)c1.c1cc2c3cccc(c3c1)OCCOCCOCCOCCOc1cccc3c(cccc13)OCCOCCOCCOCCO2.

What is the InChIKey of 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene?

The InChIKey is XNZZSMCAQSYGNG-RRABGKBLSA-N. The full InChI is InChI=1S/C40H24B2F12N2O4.C36H44O10/c43-37(44,45)27-19-28(38(46,47)48)22-31(21-27)41(57-33-5-1-2-6-34(33)58-41)55-15-11-25(12-16-55)9-10-26-13-17-56(18-14-26)42(59-35-7-3-4-8-36(35)60-42)32-23-29(39(49,50)51)20-30(24-32)40(52,53)54;1-5-29-30-6-2-10-34(29)44-26-22-40-18-14-38-16-20-42-24-28-46-36-12-4-7-31-32(36)8-3-11-35(31)45-27-23-41-19-15-37-13-17-39-21-25-43-33(30)9-1/h1-24H;1-12H,13-28H2/b10-9+;.

What are the key properties of 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene?

1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene has a molecular weight of 1482.98 g/mol, XLogP of 14.16, 6 rotatable bonds, 0 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[(E)-2-[1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]pyridin-1-ium-4-yl]ethenyl]pyridin-1-ium;6,9,12,15,18,29,32,35,38,41-decaoxapentacyclo[40.4.0.05,46.019,24.023,28]hexatetraconta-1(46),2,4,19,21,23,25,27,42,44-decaene is sourced from PubChem (CID 139180544), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).