dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

C30H25BF15N — CID 139120958

IUPACdicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC1CCC([NH2+]C2CCCCC2)CC1.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.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h19H;11-13H,1-10H2/q-1;/p+1
InChIKeyBUYULDOCPNNOCG-UHFFFAOYSA-O
MW695.32 g/mol
LogP6.24
Rot. Bonds5

About dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide

dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139120958) has the molecular formula C30H25BF15N and a molecular weight of 695.32 g/mol. Its IUPAC name is dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Namedicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139120958
Molecular FormulaC30H25BF15N
Molecular Weight695.32 g/mol
Exact Mass695.18
IUPAC Namedicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESC1CCC([NH2+]C2CCCCC2)CC1.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.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h19H;11-13H,1-10H2/q-1;/p+1
InChIKeyBUYULDOCPNNOCG-UHFFFAOYSA-O
XLogP6.24
TPSA16.61 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds5
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500695.32
LogP ≤ 56.24
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 dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139120958) is dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is C1CCC([NH2+]C2CCCCC2)CC1.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 dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is BUYULDOCPNNOCG-UHFFFAOYSA-O. The full InChI is InChI=1S/C18HBF15.C12H23N/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;1-3-7-11(8-4-1)13-12-9-5-2-6-10-12/h19H;11-13H,1-10H2/q-1;/p+1.
What are the key properties of dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide?
dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 695.32 g/mol, XLogP of 6.24, 5 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for dicyclohexylazanium;tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139120958), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).