cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

C27H21BF15N — CID 139120957

IUPACcyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)[NH2+]C1CCCCC1.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C9H19N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-8(2)10-9-6-4-3-5-7-9/h19H;8-10H,3-7H2,1-2H3/q-1;/p+1
InChIKeyAZIZTGMBSJNETR-UHFFFAOYSA-O
MW655.25 g/mol
LogP5.31
Rot. Bonds5

About cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139120957) has the molecular formula C27H21BF15N and a molecular weight of 655.25 g/mol. Its IUPAC name is cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namecyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139120957
Molecular FormulaC27H21BF15N
Molecular Weight655.25 g/mol
Exact Mass655.15
IUPAC Namecyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESCC(C)[NH2+]C1CCCCC1.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F
InChIInChI=1S/C18HBF15.C9H19N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-8(2)10-9-6-4-3-5-7-9/h19H;8-10H,3-7H2,1-2H3/q-1;/p+1
InChIKeyAZIZTGMBSJNETR-UHFFFAOYSA-O
XLogP5.31
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500655.25
LogP ≤ 55.31
H-Bond Donors ≤ 51
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 cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139120957) is cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is CC(C)[NH2+]C1CCCCC1.Fc1c(F)c(F)c([BH-](c2c(F)c(F)c(F)c(F)c2F)c2c(F)c(F)c(F)c(F)c2F)c(F)c1F.
What is the InChIKey of cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is AZIZTGMBSJNETR-UHFFFAOYSA-O. The full InChI is InChI=1S/C18HBF15.C9H19N/c20-4-1(5(21)11(27)16(32)10(4)26)19(2-6(22)12(28)17(33)13(29)7(2)23)3-8(24)14(30)18(34)15(31)9(3)25;1-8(2)10-9-6-4-3-5-7-9/h19H;8-10H,3-7H2,1-2H3/q-1;/p+1.
What are the key properties of cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 655.25 g/mol, XLogP of 5.31, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl(propan-2-yl)azanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139120957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).