1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]pyridin-1-ium

C38H22B2F12N2O4 — CID 139180548

About 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]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-[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]pyridin-1-ium (PubChem CID 139180548) has the molecular formula C38H22B2F12N2O4 and a molecular weight of 820.20 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-[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]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-[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]pyridin-1-ium
• PubChem CID: 139180548
• Molecular Formula: C38H22B2F12N2O4
• Molecular Weight: 820.20 g/mol
• Exact Mass: 820.16
• 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-[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]pyridin-1-ium
• SMILES: FC(F)(F)c1cc([B-]2([n+]3ccc(-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/C38H22B2F12N2O4/c41-35(42,43)25-17-26(36(44,45)46)20-29(19-25)39(55-31-5-1-2-6-32(31)56-39)53-13-9-23(10-14-53)24-11-15-54(16-12-24)40(57-33-7-3-4-8-34(33)58-40)30-21-27(37(47,48)49)18-28(22-30)38(50,51)52/h1-22H
• InChIKey: RQQLPEJBAHFJMO-UHFFFAOYSA-N
• XLogP: 8.34
• TPSA: 44.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 58
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	820.20
LogP ≤ 5	8.34
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-[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]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-[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]pyridin-1-ium (CID 139180548) is 1-[8-[3,5-bis(trifluoromethyl)phenyl]-7,9-dioxa-8-boranuidabicyclo[4.3.0]nona-1,3,5-trien-8-yl]-4-[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]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-[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]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-[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]pyridin-1-ium is FC(F)(F)c1cc([B-]2([n+]3ccc(-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-[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]pyridin-1-ium?

The InChIKey is RQQLPEJBAHFJMO-UHFFFAOYSA-N. The full InChI is InChI=1S/C38H22B2F12N2O4/c41-35(42,43)25-17-26(36(44,45)46)20-29(19-25)39(55-31-5-1-2-6-32(31)56-39)53-13-9-23(10-14-53)24-11-15-54(16-12-24)40(57-33-7-3-4-8-34(33)58-40)30-21-27(37(47,48)49)18-28(22-30)38(50,51)52/h1-22H.

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-[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]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-[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]pyridin-1-ium has a molecular weight of 820.20 g/mol, XLogP of 8.34, 5 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-[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]pyridin-1-ium is sourced from PubChem (CID 139180548), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).