cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide

C40H42BF12N — CID 87935691

IUPACcyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide
SMILESCC(C)[NH+](C(C)C)C1CCCCC1.Cc1c(F)c(F)cc(F)c1[B-](c1c(F)cc(F)c(F)c1C)(c1c(F)cc(F)c(F)c1C)c1c(F)cc(F)c(F)c1C
InChIInChI=1S/C28H16BF12.C12H25N/c1-9-21(13(30)5-17(34)25(9)38)29(22-10(2)26(39)18(35)6-14(22)31,23-11(3)27(40)19(36)7-15(23)32)24-12(4)28(41)20(37)8-16(24)33;1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-8H,1-4H3;10-12H,5-9H2,1-4H3/q-1;/p+1
InChIKeyMWCUVJYXDOLHCA-UHFFFAOYSA-O
MW775.57 g/mol
LogP7.99
Rot. Bonds7

About cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide

cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide (PubChem CID 87935691) has the molecular formula C40H42BF12N and a molecular weight of 775.57 g/mol. Its IUPAC name is cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide.

Molecular Properties

Compound Namecyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide
PubChem CID87935691
Molecular FormulaC40H42BF12N
Molecular Weight775.57 g/mol
Exact Mass775.32
IUPAC Namecyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide
SMILESCC(C)[NH+](C(C)C)C1CCCCC1.Cc1c(F)c(F)cc(F)c1[B-](c1c(F)cc(F)c(F)c1C)(c1c(F)cc(F)c(F)c1C)c1c(F)cc(F)c(F)c1C
InChIInChI=1S/C28H16BF12.C12H25N/c1-9-21(13(30)5-17(34)25(9)38)29(22-10(2)26(39)18(35)6-14(22)31,23-11(3)27(40)19(36)7-15(23)32)24-12(4)28(41)20(37)8-16(24)33;1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-8H,1-4H3;10-12H,5-9H2,1-4H3/q-1;/p+1
InChIKeyMWCUVJYXDOLHCA-UHFFFAOYSA-O
XLogP7.99
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500775.57
LogP ≤ 57.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_1', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide?
The IUPAC name of cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide (CID 87935691) is cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide.
What is the SMILES notation for cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide?
The canonical SMILES for cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide is CC(C)[NH+](C(C)C)C1CCCCC1.Cc1c(F)c(F)cc(F)c1[B-](c1c(F)cc(F)c(F)c1C)(c1c(F)cc(F)c(F)c1C)c1c(F)cc(F)c(F)c1C.
What is the InChIKey of cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide?
The InChIKey is MWCUVJYXDOLHCA-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H16BF12.C12H25N/c1-9-21(13(30)5-17(34)25(9)38)29(22-10(2)26(39)18(35)6-14(22)31,23-11(3)27(40)19(36)7-15(23)32)24-12(4)28(41)20(37)8-16(24)33;1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-8H,1-4H3;10-12H,5-9H2,1-4H3/q-1;/p+1.
What are the key properties of cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide?
cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide has a molecular weight of 775.57 g/mol, XLogP of 7.99, 7 rotatable bonds, 1 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide is sourced from PubChem (CID 87935691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).