1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium

C26H23BF10NO4+ — CID 139966348

IUPAC1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium
SMILESCC[N+](CC)(CC)C(C)c1cc(O)ccc1OB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H22BF10NO4/c1-5-38(6-2,7-3)11(4)13-10-12(39)8-9-14(13)40-27(41-25-21(34)17(30)15(28)18(31)22(25)35)42-26-23(36)19(32)16(29)20(33)24(26)37/h8-11H,5-7H2,1-4H3/p+1
InChIKeyATCULQNRAHADLB-UHFFFAOYSA-O
MW614.27 g/mol
LogP7.24
Rot. Bonds11

About 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium

1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium (PubChem CID 139966348) has the molecular formula C26H23BF10NO4+ and a molecular weight of 614.27 g/mol. Its IUPAC name is 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium.

Molecular Properties

Compound Name1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium
PubChem CID139966348
Molecular FormulaC26H23BF10NO4+
Molecular Weight614.27 g/mol
Exact Mass614.16
IUPAC Name1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium
SMILESCC[N+](CC)(CC)C(C)c1cc(O)ccc1OB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C26H22BF10NO4/c1-5-38(6-2,7-3)11(4)13-10-12(39)8-9-14(13)40-27(41-25-21(34)17(30)15(28)18(31)22(25)35)42-26-23(36)19(32)16(29)20(33)24(26)37/h8-11H,5-7H2,1-4H3/p+1
InChIKeyATCULQNRAHADLB-UHFFFAOYSA-O
XLogP7.24
TPSA47.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500614.27
LogP ≤ 57.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

3-[(1R)-1-amino-2-hydroxyethyl]-4-methoxyphenol
CID 55292444
3-(bromomethyl)-4-ethoxyphenol
CID 141197912
3-[(1S)-1-amino-3-hydroxypropyl]-4-methoxyphenol
CID 55271938
4-(4-ethoxyphenoxy)-3-propan-2-ylphenol
CID 21466412
4-[(1S,2R)-1-amino-2-hydroxy-3-methylpentyl]-3-fluorophenol
CID 171266743
(3R)-3-amino-3-(2-fluoro-5-hydroxyphenyl)propanoic acid
CID 55270420
2-[1-(2,5-dihydroxyphenyl)propyl]benzene-1,4-diol
CID 56611171
3-[(1R)-1-aminoethyl]-4-methoxyphenol
CID 131197518
3-(1-amino-2-hydroxyethyl)-4-fluorophenol
CID 55296620
3-[(1R)-1-aminobut-3-enyl]-4-methoxyphenol
CID 55296324
ethyl 2-(5-hydroxy-2-methoxyphenyl)propanoate
CID 105481737
(2,3,4,5,6,7,8,9,10-nonafluoroanthracen-1-yl) (2,3,4,5,6,7,8,9,10-nonafluoropyren-1-yl) (2,3,4,5,6-pentafluorophenyl) borate
CID 150254994

Frequently Asked Questions

What is the IUPAC name of 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium?
The IUPAC name of 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium (CID 139966348) is 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium.
What is the SMILES notation for 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium?
The canonical SMILES for 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium is CC[N+](CC)(CC)C(C)c1cc(O)ccc1OB(Oc1c(F)c(F)c(F)c(F)c1F)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium?
The InChIKey is ATCULQNRAHADLB-UHFFFAOYSA-O. The full InChI is InChI=1S/C26H22BF10NO4/c1-5-38(6-2,7-3)11(4)13-10-12(39)8-9-14(13)40-27(41-25-21(34)17(30)15(28)18(31)22(25)35)42-26-23(36)19(32)16(29)20(33)24(26)37/h8-11H,5-7H2,1-4H3/p+1.
What are the key properties of 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium?
1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium has a molecular weight of 614.27 g/mol, XLogP of 7.24, 11 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-bis(2,3,4,5,6-pentafluorophenoxy)boranyloxy-5-hydroxyphenyl]ethyl-triethylazanium is sourced from PubChem (CID 139966348), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).