(2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate

C28H8BF11O3 — CID 139978285

About (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate

(2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate (PubChem CID 139978285) has the molecular formula C28H8BF11O3 and a molecular weight of 612.16 g/mol. Its IUPAC name is (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate.

Molecular Properties

• Compound Name: (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate
• PubChem CID: 139978285
• Molecular Formula: C28H8BF11O3
• Molecular Weight: 612.16 g/mol
• Exact Mass: 612.04
• IUPAC Name: (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate
• SMILES: Fc1ccc(F)c(OB(Oc2c(F)ccc(F)c2F)Oc2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c1F
• InChI: InChI=1S/C28H8BF11O3/c30-11-4-2-9-1-3-10-17-16(9)18(11)22(37)23(38)19(17)24(39)25(40)26(10)41-29(42-27-14(33)7-5-12(31)20(27)35)43-28-15(34)8-6-13(32)21(28)36/h1-8H
• InChIKey: DZCJYWSNUQGFIV-UHFFFAOYSA-N
• XLogP: 8.64
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 6
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	612.16
LogP ≤ 5	8.64
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate?

The IUPAC name of (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate (CID 139978285) is (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate.

What is the SMILES notation for (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate?

The canonical SMILES for (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate is Fc1ccc(F)c(OB(Oc2c(F)ccc(F)c2F)Oc2c(F)c(F)c3c(F)c(F)c4c(F)ccc5ccc2c3c54)c1F.

What is the InChIKey of (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate?

The InChIKey is DZCJYWSNUQGFIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H8BF11O3/c30-11-4-2-9-1-3-10-17-16(9)18(11)22(37)23(38)19(17)24(39)25(40)26(10)41-29(42-27-14(33)7-5-12(31)20(27)35)43-28-15(34)8-6-13(32)21(28)36/h1-8H.

What are the key properties of (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate?

(2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate has a molecular weight of 612.16 g/mol, XLogP of 8.64, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,3,4,5,6-pentafluoropyren-1-yl) bis(2,3,6-trifluorophenyl) borate is sourced from PubChem (CID 139978285), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).