2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

C74H61B2ClF8N6O4 — CID 162041426

IUPAC2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(C(F)(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2F)OC1(C)C.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.Fc1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C39H24F4N4.C19H26B2F4O4.C16H11ClN2/c40-36-30(37-44-32(25-13-5-1-6-14-25)23-33(45-37)26-15-7-2-8-16-26)21-29(39(41,42)43)22-31(36)38-46-34(27-17-9-3-10-18-27)24-35(47-38)28-19-11-4-12-20-28;1-15(2)16(3,4)27-20(26-15)12-9-11(19(23,24)25)10-13(14(12)22)21-28-17(5,6)18(7,8)29-21;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-24H;9-10H,1-8H3;1-11H
InChIKeyYXIDRJXUCHWELL-UHFFFAOYSA-N
MW1307.40 g/mol
LogP18.33
Rot. Bonds10

About 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane

2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (PubChem CID 162041426) has the molecular formula C74H61B2ClF8N6O4 and a molecular weight of 1307.40 g/mol. Its IUPAC name is 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.

Molecular Properties

Compound Name2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
PubChem CID162041426
Molecular FormulaC74H61B2ClF8N6O4
Molecular Weight1307.40 g/mol
Exact Mass1306.45
IUPAC Name2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane
SMILESCC1(C)OB(c2cc(C(F)(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2F)OC1(C)C.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.Fc1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1
InChIInChI=1S/C39H24F4N4.C19H26B2F4O4.C16H11ClN2/c40-36-30(37-44-32(25-13-5-1-6-14-25)23-33(45-37)26-15-7-2-8-16-26)21-29(39(41,42)43)22-31(36)38-46-34(27-17-9-3-10-18-27)24-35(47-38)28-19-11-4-12-20-28;1-15(2)16(3,4)27-20(26-15)12-9-11(19(23,24)25)10-13(14(12)22)21-28-17(5,6)18(7,8)29-21;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-24H;9-10H,1-8H3;1-11H
InChIKeyYXIDRJXUCHWELL-UHFFFAOYSA-N
XLogP18.33
TPSA114.26 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds10
Heavy Atoms95
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001307.40
LogP ≤ 518.33
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-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane with MolForge

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Related Compounds

4-[3-(2,6-Diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-diphenylpyrimidine
CID 138555379
2-[3-(2,6-Diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
CID 138555643
2-[3-(4,6-Diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
CID 138555755
4-(4-Fluorophenyl)-2-(4-phenylphenyl)-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine
CID 141762009
2-[3-(4,6-Diphenylpyrimidin-2-yl)-2,4,6-trifluoro-5-phenylphenyl]-4,6-diphenylpyrimidine
CID 142508152
2-[3-(4,6-Diphenylpyrimidin-2-yl)-2,4,5,6-tetrafluorophenyl]-4,6-diphenylpyrimidine
CID 142508203
4-[4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 142549323
2-[2-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine
CID 142555272
3-(4,6-Diphenylpyrimidin-2-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 142555277
2-[2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 145766313
4-[2-Fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-2,6-diphenylpyrimidine
CID 145766315
2-[4-Fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-4,6-diphenylpyrimidine
CID 149048527

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The IUPAC name of 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane (CID 162041426) is 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane.
What is the SMILES notation for 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The canonical SMILES for 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is CC1(C)OB(c2cc(C(F)(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2F)OC1(C)C.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.Fc1c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1nc(-c2ccccc2)cc(-c2ccccc2)n1.
What is the InChIKey of 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
The InChIKey is YXIDRJXUCHWELL-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F4N4.C19H26B2F4O4.C16H11ClN2/c40-36-30(37-44-32(25-13-5-1-6-14-25)23-33(45-37)26-15-7-2-8-16-26)21-29(39(41,42)43)22-31(36)38-46-34(27-17-9-3-10-18-27)24-35(47-38)28-19-11-4-12-20-28;1-15(2)16(3,4)27-20(26-15)12-9-11(19(23,24)25)10-13(14(12)22)21-28-17(5,6)18(7,8)29-21;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-24H;9-10H,1-8H3;1-11H.
What are the key properties of 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane?
2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane has a molecular weight of 1307.40 g/mol, XLogP of 18.33, 10 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-4,6-diphenylpyrimidine;2-[3-(4,6-diphenylpyrimidin-2-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-4,6-diphenylpyrimidine;2-[2-fluoro-3-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-5-(trifluoromethyl)phenyl]-4,4,5,5-tetramethyl-1,3,2-dioxaborolane is sourced from PubChem (CID 162041426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).