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

C44H36BF24N — CID 18441196

IUPACdicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1CCC([NH2+]C2CCCCC2)CC1.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
InChIInChI=1S/C32H12BF24.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-12H;11-13H,1-10H2/q-1;/p+1
InChIKeyXRCYMADQHRAJSL-UHFFFAOYSA-O
MW1045.54 g/mol
LogP13.43
Rot. Bonds6

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

dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (PubChem CID 18441196) has the molecular formula C44H36BF24N and a molecular weight of 1045.54 g/mol. Its IUPAC name is dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.

Molecular Properties

Compound Namedicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
PubChem CID18441196
Molecular FormulaC44H36BF24N
Molecular Weight1045.54 g/mol
Exact Mass1045.26
IUPAC Namedicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
SMILESC1CCC([NH2+]C2CCCCC2)CC1.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
InChIInChI=1S/C32H12BF24.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-12H;11-13H,1-10H2/q-1;/p+1
InChIKeyXRCYMADQHRAJSL-UHFFFAOYSA-O
XLogP13.43
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms70
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001045.54
LogP ≤ 513.43
H-Bond Donors ≤ 51
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 dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The IUPAC name of dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide (CID 18441196) is dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide.
What is the SMILES notation for dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The canonical SMILES for dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is C1CCC([NH2+]C2CCCCC2)CC1.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 dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
The InChIKey is XRCYMADQHRAJSL-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H12BF24.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h1-12H;11-13H,1-10H2/q-1;/p+1.
What are the key properties of dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide?
dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide has a molecular weight of 1045.54 g/mol, XLogP of 13.43, 6 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide is sourced from PubChem (CID 18441196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).