dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)

C38H39BF6N2O5 — CID 139778014

IUPACdioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)
SMILESCCO[n+]1ccccc1C(F)(F)F.CCO[n+]1ccccc1C(F)(F)F.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C8H9F3NO/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-2-13-12-6-4-3-5-7(12)8(9,10)11/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1
InChIKeyDUTUMHANMBABKC-UHFFFAOYSA-N
MW728.54 g/mol
LogP5.41
Rot. Bonds12

About dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)

dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium) (PubChem CID 139778014) has the molecular formula C38H39BF6N2O5 and a molecular weight of 728.54 g/mol. Its IUPAC name is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium).

Molecular Properties

Compound Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)
PubChem CID139778014
Molecular FormulaC38H39BF6N2O5
Molecular Weight728.54 g/mol
Exact Mass728.29
IUPAC Namedioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)
SMILESCCO[n+]1ccccc1C(F)(F)F.CCO[n+]1ccccc1C(F)(F)F.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1
InChIInChI=1S/C22H21BO3.2C8H9F3NO/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-2-13-12-6-4-3-5-7(12)8(9,10)11/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1
InChIKeyDUTUMHANMBABKC-UHFFFAOYSA-N
XLogP5.41
TPSA81.57 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500728.54
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}, {'alert_name': 'triphenyl_methyl-silyl', 'substructure': 'N/A'}

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Related Compounds

5-[2-[4-(4-Ethylphenyl)phenyl]ethyl]-2-(trifluoromethyl)pyridine;2-fluoro-5-[2-[4-(4-pentylphenyl)phenyl]ethyl]pyridine
CID 67947653
[4-[2-(N-methyl-4-phenylanilino)phenyl]-1-[[3-(trifluoromethyl)-2-pyridinyl]methyl]piperidin-4-yl]methanol
CID 71050580
1-Ethoxy-2-methylpyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 87126573
[3,5-Bis[phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]boranyl]phenyl]-phenylmethoxy-[2-pyridin-2-yl-4-(trifluoromethyl)phenyl]borane
CID 87384624
5-[4-(4-Butylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine;5-[4-(4-pentylphenyl)cyclohexyl]-2-(trifluoromethyl)pyridine
CID 88512419
5-[4-(4-Ethyl-3-fluorophenyl)phenyl]-2-(trifluoromethyl)pyridine;5-[4-(3-fluoro-4-propylphenyl)phenyl]-2-(trifluoromethyl)pyridine
CID 88512446
1-(8-Nitrooctoxy)pyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731356
1-Octadecoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731658
1-Octoxypyridin-1-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139731955
Tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide;1-(19,19,19-trifluorononadecoxy)pyridin-1-ium
CID 139732091
2-Octoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139738923
2-Octadecoxyisoquinolin-2-ium;tetrakis[3,5-bis(trifluoromethyl)phenyl]boranuide
CID 139739999

Frequently Asked Questions

What is the IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)?
The IUPAC name of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium) (CID 139778014) is dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium).
What is the SMILES notation for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)?
The canonical SMILES for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium) is CCO[n+]1ccccc1C(F)(F)F.CCO[n+]1ccccc1C(F)(F)F.[O-]B([O-])OCCCC(c1ccccc1)(c1ccccc1)c1ccccc1.
What is the InChIKey of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)?
The InChIKey is DUTUMHANMBABKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H21BO3.2C8H9F3NO/c24-23(25)26-18-10-17-22(19-11-4-1-5-12-19,20-13-6-2-7-14-20)21-15-8-3-9-16-21;2*1-2-13-12-6-4-3-5-7(12)8(9,10)11/h1-9,11-16H,10,17-18H2;2*3-6H,2H2,1H3/q-2;2*+1.
What are the key properties of dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium)?
dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium) has a molecular weight of 728.54 g/mol, XLogP of 5.41, 12 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dioxido(4,4,4-triphenylbutoxy)borane;bis(1-ethoxy-2-(trifluoromethyl)pyridin-1-ium) is sourced from PubChem (CID 139778014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).