sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide

C12BF12Na — CID 87367197

IUPACsodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](F)(F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Na+]
InChIInChI=1S/C12BF12.Na/c14-3-1(4(15)8(19)11(22)7(3)18)13(24,25)2-5(16)9(20)12(23)10(21)6(2)17;/q-1;+1
InChIKeyVPMLUWXKWVWAGS-UHFFFAOYSA-N
MW405.91 g/mol
LogP0.58
Rot. Bonds2

About sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide

sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 87367197) has the molecular formula C12BF12Na and a molecular weight of 405.91 g/mol. Its IUPAC name is sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namesodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID87367197
Molecular FormulaC12BF12Na
Molecular Weight405.91 g/mol
Exact Mass405.98
IUPAC Namesodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](F)(F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Na+]
InChIInChI=1S/C12BF12.Na/c14-3-1(4(15)8(19)11(22)7(3)18)13(24,25)2-5(16)9(20)12(23)10(21)6(2)17;/q-1;+1
InChIKeyVPMLUWXKWVWAGS-UHFFFAOYSA-N
XLogP0.58
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds2
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500405.91
LogP ≤ 50.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide (CID 87367197) is sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](F)(F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.[Na+].
What is the InChIKey of sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is VPMLUWXKWVWAGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12BF12.Na/c14-3-1(4(15)8(19)11(22)7(3)18)13(24,25)2-5(16)9(20)12(23)10(21)6(2)17;/q-1;+1.
What are the key properties of sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide?
sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 405.91 g/mol, XLogP of 0.58, 2 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium difluoro-bis(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 87367197), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).