cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide

C40H46BF8N — CID 87935581

IUPACcyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide
SMILESCC(C)[NH+](C(C)C)C1CCCCC1.Cc1c(F)cc(F)cc1[B-](c1cc(F)cc(F)c1C)(c1cc(F)cc(F)c1C)c1cc(F)cc(F)c1C
InChIInChI=1S/C28H20BF8.C12H25N/c1-13-21(5-17(30)9-25(13)34)29(22-6-18(31)10-26(35)14(22)2,23-7-19(32)11-27(36)15(23)3)24-8-20(33)12-28(37)16(24)4;1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-12H,1-4H3;10-12H,5-9H2,1-4H3/q-1;/p+1
InChIKeyFMFKIOZNDFDLSY-UHFFFAOYSA-O
MW703.61 g/mol
LogP7.43
Rot. Bonds7

About cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide

cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide (PubChem CID 87935581) has the molecular formula C40H46BF8N and a molecular weight of 703.61 g/mol. Its IUPAC name is cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide.

Molecular Properties

Compound Namecyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide
PubChem CID87935581
Molecular FormulaC40H46BF8N
Molecular Weight703.61 g/mol
Exact Mass703.36
IUPAC Namecyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide
SMILESCC(C)[NH+](C(C)C)C1CCCCC1.Cc1c(F)cc(F)cc1[B-](c1cc(F)cc(F)c1C)(c1cc(F)cc(F)c1C)c1cc(F)cc(F)c1C
InChIInChI=1S/C28H20BF8.C12H25N/c1-13-21(5-17(30)9-25(13)34)29(22-6-18(31)10-26(35)14(22)2,23-7-19(32)11-27(36)15(23)3)24-8-20(33)12-28(37)16(24)4;1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-12H,1-4H3;10-12H,5-9H2,1-4H3/q-1;/p+1
InChIKeyFMFKIOZNDFDLSY-UHFFFAOYSA-O
XLogP7.43
TPSA4.44 Ų
H-Bond Donors1
H-Bond Acceptors
Rotatable Bonds7
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500703.61
LogP ≤ 57.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

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

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Related Compounds

cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide
CID 87935691
sodium tetrakis(3,5-difluoro-2-methylphenyl)boranuide
CID 139958515
cyclohexyl(dimethyl)azanium;tetrakis(3,4,6-trifluoro-2-methylphenyl)boranuide
CID 87935599
N-(1-cyclohexylethyl)-2,3,5-trifluoroaniline
CID 55193341
(S)-cyclohexyl-(2,4,6-trifluorophenyl)methanamine
CID 28501633
1-(3,5-difluoro-2-methylphenyl)sulfanyl-3,5-difluoro-2-methylbenzene
CID 66729776
N-[5-tert-butyl-2-methyl-3-(2,4,6-trifluorophenyl)phenyl]cyclooctanamine
CID 144527204
2,4-difluoro-1-methylbenzene;ethane;methylcyclohexane
CID 142010079
2-cyclohexyl-1-(2,4,6-trifluorophenyl)ethanamine
CID 43104806
N-[1-(2,4-difluorophenyl)ethyl]cyclooctanamine
CID 43080967
2-bromo-4,6-difluoro-N-(3-propan-2-ylcyclohexyl)aniline
CID 107447963
3-cycloheptylsulfonyl-5-fluoro-4-methylbenzoic acid
CID 82927680

Frequently Asked Questions

What is the IUPAC name of cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide?
The IUPAC name of cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide (CID 87935581) is cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide.
What is the SMILES notation for cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide?
The canonical SMILES for cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide is CC(C)[NH+](C(C)C)C1CCCCC1.Cc1c(F)cc(F)cc1[B-](c1cc(F)cc(F)c1C)(c1cc(F)cc(F)c1C)c1cc(F)cc(F)c1C.
What is the InChIKey of cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide?
The InChIKey is FMFKIOZNDFDLSY-UHFFFAOYSA-O. The full InChI is InChI=1S/C28H20BF8.C12H25N/c1-13-21(5-17(30)9-25(13)34)29(22-6-18(31)10-26(35)14(22)2,23-7-19(32)11-27(36)15(23)3)24-8-20(33)12-28(37)16(24)4;1-10(2)13(11(3)4)12-8-6-5-7-9-12/h5-12H,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(3,5-difluoro-2-methylphenyl)boranuide?
cyclohexyl-di(propan-2-yl)azanium;tetrakis(3,5-difluoro-2-methylphenyl)boranuide has a molecular weight of 703.61 g/mol, XLogP of 7.43, 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(3,5-difluoro-2-methylphenyl)boranuide is sourced from PubChem (CID 87935581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).