2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane

C51H42BClF2N8O2 — CID 159422280

IUPAC2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane
SMILESC.CC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1F
InChIInChI=1S/C22H13FN4.C15H10ClN3.C13H15BFNO2.CH4/c23-19-12-11-17(13-18(19)14-24)22-26-20(15-7-3-1-4-8-15)25-21(27-22)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16;/h1-13H;1-10H;5-7H,1-4H3;1H4
InChIKeyLPXJVRSHNSAVNM-UHFFFAOYSA-N
MW883.21 g/mol
LogP11.38
Rot. Bonds6

About 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane

2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane (PubChem CID 159422280) has the molecular formula C51H42BClF2N8O2 and a molecular weight of 883.21 g/mol. Its IUPAC name is 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane.

Molecular Properties

Compound Name2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane
PubChem CID159422280
Molecular FormulaC51H42BClF2N8O2
Molecular Weight883.21 g/mol
Exact Mass882.32
IUPAC Name2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane
SMILESC.CC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1F
InChIInChI=1S/C22H13FN4.C15H10ClN3.C13H15BFNO2.CH4/c23-19-12-11-17(13-18(19)14-24)22-26-20(15-7-3-1-4-8-15)25-21(27-22)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16;/h1-13H;1-10H;5-7H,1-4H3;1H4
InChIKeyLPXJVRSHNSAVNM-UHFFFAOYSA-N
XLogP11.38
TPSA143.38 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms65
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500883.21
LogP ≤ 511.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

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

Analyze 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane with MolForge

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Related Compounds

2,4-Di(biphenyl-4-yl)-6-(3-(4,4,5,5-tetramethyl1,3,2-dioxaborolan-2-yl)phenyl)-1,3,5-triazine
CID 123987767
2-[3-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 141653097
2-(2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl)-4,6-diphenyl-1,3,5-triazine
CID 142560194
2-[4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 142560217
2,4-Bis(3,5-ditert-butylphenyl)-6-[2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazine
CID 145766558
2-[5-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 148762943
2-[3-Fluoro-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenyl-1,3,5-triazine
CID 149208476
2,4-Bis[2-fluoro-5-(trifluoromethyl)phenyl]-6-phenyl-1,3,5-triazine;2,4-dichloro-6-phenyl-1,3,5-triazine;[2-fluoro-5-(trifluoromethyl)phenyl]boronic acid
CID 158408626
2-[4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 158810266
2-(3-Chloro-4-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[4-fluoro-3-[2-fluoro-5-(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-(2-fluoro-5-methylphenyl)-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159408074
2-(4-Chloro-3-fluorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-fluoro-4-[2-fluoro-4-(trifluoromethyl)phenyl]phenyl]-4,6-diphenyl-1,3,5-triazine;2-[2-fluoro-4-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
CID 159782958
2-Chloro-4,6-diphenyl-1,3,5-triazine;2-[3-[2-[3-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-1,1,1-trifluoropropan-2-yl]phenyl]-4,6-diphenyl-1,3,5-triazine;4,4,5,5-tetramethyl-2-[3-[1,1,1-trifluoro-2-[3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]propan-2-yl]phenyl]-1,3,2-dioxaborolane
CID 160932439

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane?
The IUPAC name of 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane (CID 159422280) is 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane.
What is the SMILES notation for 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane?
The canonical SMILES for 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane is C.CC1(C)OB(c2ccc(F)c(C#N)c2)OC1(C)C.Clc1nc(-c2ccccc2)nc(-c2ccccc2)n1.N#Cc1cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)ccc1F.
What is the InChIKey of 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane?
The InChIKey is LPXJVRSHNSAVNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H13FN4.C15H10ClN3.C13H15BFNO2.CH4/c23-19-12-11-17(13-18(19)14-24)22-26-20(15-7-3-1-4-8-15)25-21(27-22)16-9-5-2-6-10-16;16-15-18-13(11-7-3-1-4-8-11)17-14(19-15)12-9-5-2-6-10-12;1-12(2)13(3,4)18-14(17-12)10-5-6-11(15)9(7-10)8-16;/h1-13H;1-10H;5-7H,1-4H3;1H4.
What are the key properties of 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane?
2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane has a molecular weight of 883.21 g/mol, XLogP of 11.38, 6 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-diphenyl-1,3,5-triazine;5-(4,6-diphenyl-1,3,5-triazin-2-yl)-2-fluorobenzonitrile;2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile;methane is sourced from PubChem (CID 159422280), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).