dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile

C41H21BBrF12K2N3O8 — CID 161407016

IUPACdipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile
SMILESN#Cc1c(F)c(F)c(-c2ccccc2O)c(F)c1F.N#Cc1c(F)c(F)c(Br)c(F)c1F.N#Cc1c(F)c(F)c2c(oc3ccccc32)c1F.O=CO[O-].OB(O)c1ccccc1O.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C13H5F4NO.C13H4F3NO.C7BrF4N.C6H7BO3.CH3F.CH2O3.2K.H/c14-10-7(5-18)11(15)13(17)9(12(10)16)6-3-1-2-4-8(6)19;14-10-7(5-17)11(15)13-9(12(10)16)6-3-1-2-4-8(6)18-13;8-3-6(11)4(9)2(1-13)5(10)7(3)12;8-6-4-2-1-3-5(6)7(9)10;1-2;2-1-4-3;;;/h1-4,19H;1-4H;;1-4,8-10H;1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/i;;;;1D;;;;
InChIKeyQWANTGANTUOBHX-HHVZCZSDSA-M
MW1081.53 g/mol
LogP2.45
Rot. Bonds3

About dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile

dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile (PubChem CID 161407016) has the molecular formula C41H21BBrF12K2N3O8 and a molecular weight of 1081.53 g/mol. Its IUPAC name is dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile.

Molecular Properties

Compound Namedipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile
PubChem CID161407016
Molecular FormulaC41H21BBrF12K2N3O8
Molecular Weight1081.53 g/mol
Exact Mass1079.98
IUPAC Namedipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile
SMILESN#Cc1c(F)c(F)c(-c2ccccc2O)c(F)c1F.N#Cc1c(F)c(F)c(Br)c(F)c1F.N#Cc1c(F)c(F)c2c(oc3ccccc32)c1F.O=CO[O-].OB(O)c1ccccc1O.[2H]CF.[H-].[K+].[K+]
InChIInChI=1S/C13H5F4NO.C13H4F3NO.C7BrF4N.C6H7BO3.CH3F.CH2O3.2K.H/c14-10-7(5-18)11(15)13(17)9(12(10)16)6-3-1-2-4-8(6)19;14-10-7(5-17)11(15)13-9(12(10)16)6-3-1-2-4-8(6)18-13;8-3-6(11)4(9)2(1-13)5(10)7(3)12;8-6-4-2-1-3-5(6)7(9)10;1-2;2-1-4-3;;;/h1-4,19H;1-4H;;1-4,8-10H;1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/i;;;;1D;;;;
InChIKeyQWANTGANTUOBHX-HHVZCZSDSA-M
XLogP2.45
TPSA214.79 Ų
H-Bond Donors4
H-Bond Acceptors11
Rotatable Bonds3
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001081.53
LogP ≤ 52.45
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile 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

3-bromo-2-nitroaniline;dibenzofuran-4-ylboronic acid;3-dibenzofuran-4-yl-2-nitroaniline
CID 161149973
4-(2-carbazol-9-ylphenyl)-2,3,5,6-tetrafluorobenzonitrile
CID 139507239
3-dibenzofuran-4-yl-2,5-difluorobenzene-1,4-dicarbonitrile
CID 163479333
naphtho[1,2-b][1]benzofuran-4-ylboronic acid
CID 142752835
(8-bromodibenzofuran-4-yl)boronic acid
CID 142752650
4-bromo-2,3,5,6-tetrafluorobenzonitrile;(4-cyanophenyl)boronic acid;4-(4-cyanophenyl)-2,3,5,6-tetrafluorobenzonitrile;9H-fluorene;2,3,5,6-tetra(carbazol-9-yl)-4-(4-cyanophenyl)benzonitrile
CID 157379923
dipotassium;1,4-dibromo-2,5-difluorobenzene;3-[2,5-difluoro-4-(3-hydroxynaphthalen-2-yl)phenyl]naphthalen-2-ol;2-[2,5-difluoro-4-(3-methoxynaphthalen-2-yl)phenyl]-3-methoxynaphthalene;14,28-dioxaheptacyclo[15.11.0.03,15.04,13.06,11.018,27.020,25]octacosa-1(17),2,4,6,8,10,12,15,18,20,22,24,26-tridecaene;hydride;(3-methoxynaphthalen-2-yl)boronic acid;oxido formate;tribromoborane
CID 158844490
(7,7-dimethylfluoreno[4,3-b][1]benzofuran-1-yl)boronic acid
CID 123442682
1-(10-bromoanthracen-9-yl)dibenzofuran-2,3,4-triol
CID 142377521
1-bromo-6-naphthalen-1-yldibenzofuran;(6-naphthalen-1-yldibenzofuran-1-yl)boronic acid
CID 159775493
4,6-di(dibenzofuran-1-yl)-2-phenylbenzene-1,3-dicarbonitrile
CID 146354460
5-(3-bromophenyl)naphtho[1,2-b][1]benzofuran;naphtho[1,2-b][1]benzofuran-5-ylboronic acid
CID 161013729

Frequently Asked Questions

What is the IUPAC name of dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile?
The IUPAC name of dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile (CID 161407016) is dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile.
What is the SMILES notation for dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile?
The canonical SMILES for dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile is N#Cc1c(F)c(F)c(-c2ccccc2O)c(F)c1F.N#Cc1c(F)c(F)c(Br)c(F)c1F.N#Cc1c(F)c(F)c2c(oc3ccccc32)c1F.O=CO[O-].OB(O)c1ccccc1O.[2H]CF.[H-].[K+].[K+].
What is the InChIKey of dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile?
The InChIKey is QWANTGANTUOBHX-HHVZCZSDSA-M. The full InChI is InChI=1S/C13H5F4NO.C13H4F3NO.C7BrF4N.C6H7BO3.CH3F.CH2O3.2K.H/c14-10-7(5-18)11(15)13(17)9(12(10)16)6-3-1-2-4-8(6)19;14-10-7(5-17)11(15)13-9(12(10)16)6-3-1-2-4-8(6)18-13;8-3-6(11)4(9)2(1-13)5(10)7(3)12;8-6-4-2-1-3-5(6)7(9)10;1-2;2-1-4-3;;;/h1-4,19H;1-4H;;1-4,8-10H;1H3;1,3H;;;/q;;;;;;2*+1;-1/p-1/i;;;;1D;;;;.
What are the key properties of dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile?
dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile has a molecular weight of 1081.53 g/mol, XLogP of 2.45, 3 rotatable bonds, 4 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for dipotassium;4-bromo-2,3,5,6-tetrafluorobenzonitrile;deuterio(fluoro)methane;hydride;(2-hydroxyphenyl)boronic acid;oxido formate;2,3,5,6-tetrafluoro-4-(2-hydroxyphenyl)benzonitrile;1,2,4-trifluorodibenzofuran-3-carbonitrile is sourced from PubChem (CID 161407016), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).