hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium

C43H61BF9N — CID 87203345

IUPAChexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium
SMILESCCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C27H25BF9.C16H36N/c1-2-3-4-5-15-28(22-12-6-9-19(16-22)25(29,30)31,23-13-7-10-20(17-23)26(32,33)34)24-14-8-11-21(18-24)27(35,36)37;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h6-14,16-18H,2-5,15H2,1H3;5-16H2,1-4H3/q-1;+1
InChIKeyWCDRMZZBVJEBQN-UHFFFAOYSA-N
MW773.76 g/mol
LogP12.80
Rot. Bonds20

About hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium

hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium (PubChem CID 87203345) has the molecular formula C43H61BF9N and a molecular weight of 773.76 g/mol. Its IUPAC name is hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium.

Molecular Properties

Compound Namehexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium
PubChem CID87203345
Molecular FormulaC43H61BF9N
Molecular Weight773.76 g/mol
Exact Mass773.48
IUPAC Namehexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium
SMILESCCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.CCCC[N+](CCCC)(CCCC)CCCC
InChIInChI=1S/C27H25BF9.C16H36N/c1-2-3-4-5-15-28(22-12-6-9-19(16-22)25(29,30)31,23-13-7-10-20(17-23)26(32,33)34)24-14-8-11-21(18-24)27(35,36)37;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h6-14,16-18H,2-5,15H2,1H3;5-16H2,1-4H3/q-1;+1
InChIKeyWCDRMZZBVJEBQN-UHFFFAOYSA-N
XLogP12.80
TPSA0.00 Ų
H-Bond Donors
H-Bond Acceptors
Rotatable Bonds20
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500773.76
LogP ≤ 512.80
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 100

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

bis(3-chloro-4-methylphenyl)-hexyl-[3-(trifluoromethyl)phenyl]boranuide
CID 174115549
tetrabutylazanium;3-(trifluoromethyl)benzenesulfonate
CID 87416588
hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;[2-[(2Z,4E)-5-phenylpenta-2,4-dien-2-yl]phenyl]azanium
CID 87203290
(3-fluorophenyl)-hexyl-diphenylboranuide
CID 176748764
dodecyl-dimethyl-[[3-(trifluoromethyl)phenyl]methyl]azanium chloride
CID 23338431
tetrakis(N-[3,5-bis(trifluoromethyl)phenyl]sulfamate);tetrakis(tetrabutylazanium)
CID 139182956
tetrabutylazanium;tris(4-methoxyphenyl)-pentylboranuide
CID 23284024
N-octyl-3-(trifluoromethyl)aniline
CID 43129188
N-heptyl-3-(trifluoromethyl)aniline
CID 4711840
butyl-tris(3-methylphenyl)boranuide
CID 139835830
tris(3,5-difluorophenyl)-hexylboranuide
CID 18518851
[3,5-bis(trifluoromethyl)phenyl]-tributylazanium
CID 158527583

Frequently Asked Questions

What is the IUPAC name of hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium?
The IUPAC name of hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium (CID 87203345) is hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium.
What is the SMILES notation for hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium?
The canonical SMILES for hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium is CCCCCC[B-](c1cccc(C(F)(F)F)c1)(c1cccc(C(F)(F)F)c1)c1cccc(C(F)(F)F)c1.CCCC[N+](CCCC)(CCCC)CCCC.
What is the InChIKey of hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium?
The InChIKey is WCDRMZZBVJEBQN-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H25BF9.C16H36N/c1-2-3-4-5-15-28(22-12-6-9-19(16-22)25(29,30)31,23-13-7-10-20(17-23)26(32,33)34)24-14-8-11-21(18-24)27(35,36)37;1-5-9-13-17(14-10-6-2,15-11-7-3)16-12-8-4/h6-14,16-18H,2-5,15H2,1H3;5-16H2,1-4H3/q-1;+1.
What are the key properties of hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium?
hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium has a molecular weight of 773.76 g/mol, XLogP of 12.80, 20 rotatable bonds, 0 hydrogen bond donors, and 0 hydrogen bond acceptors.
Where does this data come from?
All data for hexyl-tris[3-(trifluoromethyl)phenyl]boranuide;tetrabutylazanium is sourced from PubChem (CID 87203345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).