N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)

C32H19B4F20NO12 — CID 172817578

IUPACN,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)
SMILESCN(C)c1ccccc1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H11N.4C6H2BF5O3/c1-9(2)8-6-4-3-5-7-8;4*8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h3-7H,1-2H3;4*13-14H
InChIKeyTTXCDTZZAOYACC-UHFFFAOYSA-N
MW1032.71 g/mol
LogP4.67
Rot. Bonds9

About N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)

N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid) (PubChem CID 172817578) has the molecular formula C32H19B4F20NO12 and a molecular weight of 1032.71 g/mol. Its IUPAC name is N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid).

Molecular Properties

Compound NameN,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)
PubChem CID172817578
Molecular FormulaC32H19B4F20NO12
Molecular Weight1032.71 g/mol
Exact Mass1033.10
IUPAC NameN,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)
SMILESCN(C)c1ccccc1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F
InChIInChI=1S/C8H11N.4C6H2BF5O3/c1-9(2)8-6-4-3-5-7-8;4*8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h3-7H,1-2H3;4*13-14H
InChIKeyTTXCDTZZAOYACC-UHFFFAOYSA-N
XLogP4.67
TPSA202.00 Ų
H-Bond Donors8
H-Bond Acceptors13
Rotatable Bonds9
Heavy Atoms69
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001032.71
LogP ≤ 54.67
H-Bond Donors ≤ 58
H-Bond Acceptors ≤ 1013

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'}

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Frequently Asked Questions

What is the IUPAC name of N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)?
The IUPAC name of N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid) (CID 172817578) is N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid).
What is the SMILES notation for N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)?
The canonical SMILES for N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid) is CN(C)c1ccccc1.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.OB(O)Oc1c(F)c(F)c(F)c(F)c1F.
What is the InChIKey of N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)?
The InChIKey is TTXCDTZZAOYACC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N.4C6H2BF5O3/c1-9(2)8-6-4-3-5-7-8;4*8-1-2(9)4(11)6(15-7(13)14)5(12)3(1)10/h3-7H,1-2H3;4*13-14H.
What are the key properties of N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid)?
N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid) has a molecular weight of 1032.71 g/mol, XLogP of 4.67, 9 rotatable bonds, 8 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethylaniline;tetrakis((2,3,4,5,6-pentafluorophenoxy)boronic acid) is sourced from PubChem (CID 172817578), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).