(2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate

C46H11BF20O3 — CID 139989723

About (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate

(2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate (PubChem CID 139989723) has the molecular formula C46H11BF20O3 and a molecular weight of 1002.36 g/mol. Its IUPAC name is (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate.

Molecular Properties

• Compound Name: (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate
• PubChem CID: 139989723
• Molecular Formula: C46H11BF20O3
• Molecular Weight: 1002.36 g/mol
• Exact Mass: 1002.05
• IUPAC Name: (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate
• SMILES: Fc1ccc(OB(Oc2c(F)c(F)c(F)c3c(F)c(-c4c(F)c(F)c(F)c5c(F)c(F)ccc45)ccc23)Oc2c(F)c(F)c(F)c3c(F)c(-c4c(F)c(F)c(F)c5c(F)c(F)ccc45)ccc23)c(F)c1
• InChI: InChI=1S/C46H11BF20O3/c48-12-1-10-22(21(51)11-12)68-47(69-45-17-4-2-15(29(52)27(17)37(60)41(64)43(45)66)23-13-6-8-19(49)31(54)25(13)35(58)39(62)33(23)56)70-46-18-5-3-16(30(53)28(18)38(61)42(65)44(46)67)24-14-7-9-20(50)32(55)26(14)36(59)40(63)34(24)57/h1-11H
• InChIKey: KRXHSQBALKHCBQ-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 27.69 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 8
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1002.36
LogP ≤ 5	14.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate?

The IUPAC name of (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate (CID 139989723) is (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate.

What is the SMILES notation for (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate?

The canonical SMILES for (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate is Fc1ccc(OB(Oc2c(F)c(F)c(F)c3c(F)c(-c4c(F)c(F)c(F)c5c(F)c(F)ccc45)ccc23)Oc2c(F)c(F)c(F)c3c(F)c(-c4c(F)c(F)c(F)c5c(F)c(F)ccc45)ccc23)c(F)c1.

What is the InChIKey of (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate?

The InChIKey is KRXHSQBALKHCBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H11BF20O3/c48-12-1-10-22(21(51)11-12)68-47(69-45-17-4-2-15(29(52)27(17)37(60)41(64)43(45)66)23-13-6-8-19(49)31(54)25(13)35(58)39(62)33(23)56)70-46-18-5-3-16(30(53)28(18)38(61)42(65)44(46)67)24-14-7-9-20(50)32(55)26(14)36(59)40(63)34(24)57/h1-11H.

What are the key properties of (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate?

(2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate has a molecular weight of 1002.36 g/mol, XLogP of 14.94, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for (2,4-difluorophenyl) bis[2,3,4,5-tetrafluoro-6-(2,3,4,5,6-pentafluoronaphthalen-1-yl)naphthalen-1-yl] borate is sourced from PubChem (CID 139989723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).