4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 161098357

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

4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 161098357) has the molecular formula C74H61B2ClF8N6O4 and a molecular weight of 1307.40 g/mol. Its IUPAC name is 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 Name: 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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: 161098357
• Molecular Formula: C74H61B2ClF8N6O4
• Molecular Weight: 1307.40 g/mol
• Exact Mass: 1306.45
• IUPAC Name: 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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
• SMILES: CC1(C)OB(c2cc(C(F)(F)F)cc(B3OC(C)(C)C(C)(C)O3)c2F)OC1(C)C.Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1
• InChI: InChI=1S/C39H24F4N4.C19H26B2F4O4.C16H11ClN2/c40-36-30(34-23-32(25-13-5-1-6-14-25)44-37(46-34)27-17-9-3-10-18-27)21-29(39(41,42)43)22-31(36)35-24-33(26-15-7-2-8-16-26)45-38(47-35)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;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13/h1-24H;9-10H,1-8H3;1-11H
• InChIKey: UICFREUAXKAGKD-UHFFFAOYSA-N
• XLogP: 18.33
• TPSA: 114.26 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 10
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1307.40
LogP ≤ 5	18.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 161098357) is 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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.Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Fc1c(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc(C(F)(F)F)cc1-c1cc(-c2ccccc2)nc(-c2ccccc2)n1.

What is the InChIKey of 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 UICFREUAXKAGKD-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24F4N4.C19H26B2F4O4.C16H11ClN2/c40-36-30(34-23-32(25-13-5-1-6-14-25)44-37(46-34)27-17-9-3-10-18-27)21-29(39(41,42)43)22-31(36)35-24-33(26-15-7-2-8-16-26)45-38(47-35)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;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13/h1-24H;9-10H,1-8H3;1-11H.

What are the key properties of 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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?

4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 4-chloro-2,6-diphenylpyrimidine;4-[3-(2,6-diphenylpyrimidin-4-yl)-2-fluoro-5-(trifluoromethyl)phenyl]-2,6-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 161098357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).