bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid

C32H56B4F4O8 — CID 67246117

IUPACbis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid
SMILESCCCCCCCCCCc1ccc(OB(O)F)cc1.CCCCCCCCCCc1ccc(OB(O)F)cc1.OB(O)F.OB(O)F
InChIInChI=1S/2C16H26BFO2.2BFH2O2/c2*1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20-17(18)19;2*2-1(3)4/h2*11-14,19H,2-10H2,1H3;2*3-4H
InChIKeyIJLCJNOJDQLLKM-UHFFFAOYSA-N
MW688.03 g/mol
LogP7.24
Rot. Bonds22

About bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid

bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid (PubChem CID 67246117) has the molecular formula C32H56B4F4O8 and a molecular weight of 688.03 g/mol. Its IUPAC name is bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid.

Molecular Properties

Compound Namebis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid
PubChem CID67246117
Molecular FormulaC32H56B4F4O8
Molecular Weight688.03 g/mol
Exact Mass688.43
IUPAC Namebis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid
SMILESCCCCCCCCCCc1ccc(OB(O)F)cc1.CCCCCCCCCCc1ccc(OB(O)F)cc1.OB(O)F.OB(O)F
InChIInChI=1S/2C16H26BFO2.2BFH2O2/c2*1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20-17(18)19;2*2-1(3)4/h2*11-14,19H,2-10H2,1H3;2*3-4H
InChIKeyIJLCJNOJDQLLKM-UHFFFAOYSA-N
XLogP7.24
TPSA139.84 Ų
H-Bond Donors6
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms48
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500688.03
LogP ≤ 57.24
H-Bond Donors ≤ 56
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

Analyze bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-tetracosyl-4-(4-tetracosylphenoxy)benzene
CID 57157299
(4-decylphenyl) methyl carbonate
CID 118690238
methyl (4-octylphenyl) carbonate
CID 118690298
(4-octylphenoxy)-oxophosphanium
CID 123939155
1-butyl-4-nonylbenzene
CID 59545302
[4-[6-(4-pentylphenoxy)hexoxy]phenyl]boronic acid
CID 68783133
(4-fluorophenyl) (4-hexylphenyl) carbonate
CID 70425086
1-hexoxy-4-pentylbenzene
CID 54277450
CID 59959489
CID 59959489
4-(4-dodecylphenoxy)phenol
CID 134258509
barium(2+);bis(4-undecylphenolate)
CID 101292617
bis[4-(4-dodecylphenyl)phenyl] carbonate
CID 141076515

Frequently Asked Questions

What is the IUPAC name of bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid?
The IUPAC name of bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid (CID 67246117) is bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid.
What is the SMILES notation for bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid?
The canonical SMILES for bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid is CCCCCCCCCCc1ccc(OB(O)F)cc1.CCCCCCCCCCc1ccc(OB(O)F)cc1.OB(O)F.OB(O)F.
What is the InChIKey of bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid?
The InChIKey is IJLCJNOJDQLLKM-UHFFFAOYSA-N. The full InChI is InChI=1S/2C16H26BFO2.2BFH2O2/c2*1-2-3-4-5-6-7-8-9-10-15-11-13-16(14-12-15)20-17(18)19;2*2-1(3)4/h2*11-14,19H,2-10H2,1H3;2*3-4H.
What are the key properties of bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid?
bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid has a molecular weight of 688.03 g/mol, XLogP of 7.24, 22 rotatable bonds, 6 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for bis((4-decylphenoxy)-fluoroborinic acid);fluoroboronic acid is sourced from PubChem (CID 67246117), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).