[(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

C31H11BF15N — CID 139106248

IUPAC[(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)/[N+](=C/c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C31H11BF15N/c33-17-14(18(34)24(40)29(45)23(17)39)32(15-19(35)25(41)30(46)26(42)20(15)36,16-21(37)27(43)31(47)28(44)22(16)38)48(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H/b48-11+
InChIKeyLNTJAYSXIILGOH-TYMOTJJMSA-N
MW693.22 g/mol
LogP7.20
Rot. Bonds6

About [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide

[(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (PubChem CID 139106248) has the molecular formula C31H11BF15N and a molecular weight of 693.22 g/mol. Its IUPAC name is [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.

Molecular Properties

Compound Name[(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
PubChem CID139106248
Molecular FormulaC31H11BF15N
Molecular Weight693.22 g/mol
Exact Mass693.07
IUPAC Name[(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide
SMILESFc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)/[N+](=C/c2ccccc2)c2ccccc2)c(F)c1F
InChIInChI=1S/C31H11BF15N/c33-17-14(18(34)24(40)29(45)23(17)39)32(15-19(35)25(41)30(46)26(42)20(15)36,16-21(37)27(43)31(47)28(44)22(16)38)48(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H/b48-11+
InChIKeyLNTJAYSXIILGOH-TYMOTJJMSA-N
XLogP7.20
TPSA3.01 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds6
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500693.22
LogP ≤ 57.20
H-Bond Donors ≤ 50
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'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The IUPAC name of [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide (CID 139106248) is [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide.
What is the SMILES notation for [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The canonical SMILES for [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is Fc1c(F)c(F)c([B-](c2c(F)c(F)c(F)c(F)c2F)(c2c(F)c(F)c(F)c(F)c2F)/[N+](=C/c2ccccc2)c2ccccc2)c(F)c1F.
What is the InChIKey of [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
The InChIKey is LNTJAYSXIILGOH-TYMOTJJMSA-N. The full InChI is InChI=1S/C31H11BF15N/c33-17-14(18(34)24(40)29(45)23(17)39)32(15-19(35)25(41)30(46)26(42)20(15)36,16-21(37)27(43)31(47)28(44)22(16)38)48(13-9-5-2-6-10-13)11-12-7-3-1-4-8-12/h1-11H/b48-11+.
What are the key properties of [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide?
[(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide has a molecular weight of 693.22 g/mol, XLogP of 7.20, 6 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for [(Z)-benzylidene(phenyl)azaniumyl]-tris(2,3,4,5,6-pentafluorophenyl)boranuide is sourced from PubChem (CID 139106248), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).