tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

C32H12BF24- — CID 2778201

IUPACtetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57/h1-12H/q-1
InChIKeyJNFDRDAXBUYMLD-UHFFFAOYSA-N
MW863.21 g/mol
LogP11.21
Rot. Bonds4

About tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide

tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 2778201) has the molecular formula C32H12BF24- and a molecular weight of 863.21 g/mol. Its IUPAC name is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID2778201
Molecular FormulaC32H12BF24-
Molecular Weight863.21 g/mol
Exact Mass863.07
IUPAC Nametetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESFC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1
InChIInChI=1S/C32H12BF24/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57/h1-12H/q-1
InChIKeyJNFDRDAXBUYMLD-UHFFFAOYSA-N
XLogP11.21
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds4
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500863.21
LogP ≤ 511.21
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 2778201) is tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is FC(F)(F)c1cc([B-](c2cc(C(F)(F)F)cc(C(F)(F)F)c2)(c2cc(C(F)(F)F)cc(C(F)(F)F)c2)c2cc(C(F)(F)F)cc(C(F)(F)F)c2)cc(C(F)(F)F)c1.
What is the InChIKey of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is JNFDRDAXBUYMLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H12BF24/c34-25(35,36)13-1-14(26(37,38)39)6-21(5-13)33(22-7-15(27(40,41)42)2-16(8-22)28(43,44)45,23-9-17(29(46,47)48)3-18(10-23)30(49,50)51)24-11-19(31(52,53)54)4-20(12-24)32(55,56)57/h1-12H/q-1.
What are the key properties of tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 863.21 g/mol, XLogP of 11.21, 4 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 2778201), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).