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

C40H24B2F12N2O4 — CID 139180545

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

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 (PubChem CID 139180545) has the molecular formula C40H24B2F12N2O4 and a molecular weight of 846.24 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.

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
• PubChem CID: 139180545
• Molecular Formula: C40H24B2F12N2O4
• Molecular Weight: 846.24 g/mol
• Exact Mass: 846.17
• 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
• 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
• InChI: InChI=1S/C40H24B2F12N2O4/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/h1-24H/b10-9+
• InChIKey: CQTAGCIGYPROQI-MDZDMXLPSA-N
• XLogP: 8.84
• TPSA: 44.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	846.24
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

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?

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 (CID 139180545) 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.

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?

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 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.

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?

The InChIKey is CQTAGCIGYPROQI-MDZDMXLPSA-N. The full InChI is InChI=1S/C40H24B2F12N2O4/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/h1-24H/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?

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 has a molecular weight of 846.24 g/mol, XLogP of 8.84, 6 rotatable bonds, 0 hydrogen bond donors, and 4 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 is sourced from PubChem (CID 139180545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).