sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide

C28H20BF8Na — CID 139958515

IUPACsodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide
SMILESCc1c(F)cc(F)cc1[B-](c1cc(F)cc(F)c1C)(c1cc(F)cc(F)c1C)c1cc(F)cc(F)c1C.[Na+]
InChIInChI=1S/C28H20BF8.Na/c1-13-21(5-17(30)9-25(13)34)29(22-6-18(31)10-26(35)14(22)2,23-7-19(32)11-27(36)15(23)3)24-8-20(33)12-28(37)16(24)4;/h5-12H,1-4H3;/q-1;+1
InChIKeyWWAQOVAXVBBYMW-UHFFFAOYSA-N
MW542.25 g/mol
LogP2.41
Rot. Bonds4

About sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide

sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide (PubChem CID 139958515) has the molecular formula C28H20BF8Na and a molecular weight of 542.25 g/mol. Its IUPAC name is sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide.

Molecular Properties

Compound Namesodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide
PubChem CID139958515
Molecular FormulaC28H20BF8Na
Molecular Weight542.25 g/mol
Exact Mass542.14
IUPAC Namesodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide
SMILESCc1c(F)cc(F)cc1[B-](c1cc(F)cc(F)c1C)(c1cc(F)cc(F)c1C)c1cc(F)cc(F)c1C.[Na+]
InChIInChI=1S/C28H20BF8.Na/c1-13-21(5-17(30)9-25(13)34)29(22-6-18(31)10-26(35)14(22)2,23-7-19(32)11-27(36)15(23)3)24-8-20(33)12-28(37)16(24)4;/h5-12H,1-4H3;/q-1;+1
InChIKeyWWAQOVAXVBBYMW-UHFFFAOYSA-N
XLogP2.41
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500542.25
LogP ≤ 52.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide
CID 87935581
3,5-difluoro-2-methylphenol
CID 20580699
1-(3,5-difluoro-2-methylphenyl)sulfanyl-3,5-difluoro-2-methylbenzene
CID 66729776
ethane;1-ethoxy-3,5-difluoro-2-methylbenzene
CID 169134909
CID 144806033
CID 144806033
3,5-difluoro-N,2-dimethylbenzamide
CID 67627187
4-(3,5-difluoro-2-methylphenyl)butan-1-amine
CID 117288653
methyl 3,5-difluoro-2-methylbenzoate
CID 74890536
(3,5-difluoro-2-methylphenyl)thiourea
CID 169359533
1-(1,3-difluoropropan-2-yloxy)-3,5-difluoro-2-methylbenzene
CID 169135949
1-bromo-3-fluoro-2,5-dimethylbenzene
CID 20799393
(1R)-1-(3,5-difluoro-2-methylphenyl)prop-2-en-1-amine
CID 55291930

Frequently Asked Questions

What is the IUPAC name of sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide?
The IUPAC name of sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide (CID 139958515) is sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide.
What is the SMILES notation for sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide?
The canonical SMILES for sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide is Cc1c(F)cc(F)cc1[B-](c1cc(F)cc(F)c1C)(c1cc(F)cc(F)c1C)c1cc(F)cc(F)c1C.[Na+].
What is the InChIKey of sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide?
The InChIKey is WWAQOVAXVBBYMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H20BF8.Na/c1-13-21(5-17(30)9-25(13)34)29(22-6-18(31)10-26(35)14(22)2,23-7-19(32)11-27(36)15(23)3)24-8-20(33)12-28(37)16(24)4;/h5-12H,1-4H3;/q-1;+1.
What are the key properties of sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide?
sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide has a molecular weight of 542.25 g/mol, XLogP of 2.41, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide is sourced from PubChem (CID 139958515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).