2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

C148H122B4Cl2F4N16O8 — CID 157094196

About 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile

2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (PubChem CID 157094196) has the molecular formula C148H122B4Cl2F4N16O8 and a molecular weight of 2442.85 g/mol. Its IUPAC name is 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

Molecular Properties

• Compound Name: 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• PubChem CID: 157094196
• Molecular Formula: C148H122B4Cl2F4N16O8
• Molecular Weight: 2442.85 g/mol
• Exact Mass: 2440.93
• IUPAC Name: 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
• SMILES: CC1(C)OB(c2cc(C#N)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2F)OC1(C)C.CC1(C)OB(c2cc(C#N)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2F)OC1(C)C.CC1(C)OB(c2cc(C#N)cc(B3OC(C)(C)C(C)(C)O3)c2F)OC1(C)C.Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1
• InChI: InChI=1S/C39H24FN5.2C29H25BFN3O2.C19H26B2FNO4.2C16H11ClN2/c40-37-31(36-24-35(29-17-9-3-10-18-29)42-38(45-36)30-19-11-4-12-20-30)21-26(25-41)22-32(37)39-43-33(27-13-5-1-6-14-27)23-34(44-39)28-15-7-2-8-16-28;2*1-28(2)29(3,4)36-30(35-28)23-16-19(18-32)15-22(26(23)31)25-17-24(20-11-7-5-8-12-20)33-27(34-25)21-13-9-6-10-14-21;1-16(2)17(3,4)25-20(24-16)13-9-12(11-23)10-14(15(13)22)21-26-18(5,6)19(7,8)27-21;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-24H;2*5-17H,1-4H3;9-10H,1-8H3;2*1-11H
• InChIKey: AFAAYLQAOYDDIO-UHFFFAOYSA-N
• XLogP: 32.08
• TPSA: 323.68 Ų
• H-Bond Acceptors: 24
• Rotatable Bonds: 20
• Heavy Atoms: 182
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	2442.85
LogP ≤ 5	32.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	24

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The IUPAC name of 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile (CID 157094196) is 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile.

What is the SMILES notation for 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The canonical SMILES for 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is CC1(C)OB(c2cc(C#N)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2F)OC1(C)C.CC1(C)OB(c2cc(C#N)cc(-c3cc(-c4ccccc4)nc(-c4ccccc4)n3)c2F)OC1(C)C.CC1(C)OB(c2cc(C#N)cc(B3OC(C)(C)C(C)(C)O3)c2F)OC1(C)C.Clc1cc(-c2ccccc2)nc(-c2ccccc2)n1.Clc1nc(-c2ccccc2)cc(-c2ccccc2)n1.N#Cc1cc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)c(F)c(-c2nc(-c3ccccc3)cc(-c3ccccc3)n2)c1.

What is the InChIKey of 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

The InChIKey is AFAAYLQAOYDDIO-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H24FN5.2C29H25BFN3O2.C19H26B2FNO4.2C16H11ClN2/c40-37-31(36-24-35(29-17-9-3-10-18-29)42-38(45-36)30-19-11-4-12-20-30)21-26(25-41)22-32(37)39-43-33(27-13-5-1-6-14-27)23-34(44-39)28-15-7-2-8-16-28;2*1-28(2)29(3,4)36-30(35-28)23-16-19(18-32)15-22(26(23)31)25-17-24(20-11-7-5-8-12-20)33-27(34-25)21-13-9-6-10-14-21;1-16(2)17(3,4)25-20(24-16)13-9-12(11-23)10-14(15(13)22)21-26-18(5,6)19(7,8)27-21;17-15-11-14(12-7-3-1-4-8-12)18-16(19-15)13-9-5-2-6-10-13;17-16-18-14(12-7-3-1-4-8-12)11-15(19-16)13-9-5-2-6-10-13/h1-24H;2*5-17H,1-4H3;9-10H,1-8H3;2*1-11H.

What are the key properties of 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile?

2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile has a molecular weight of 2442.85 g/mol, XLogP of 32.08, 20 rotatable bonds, 0 hydrogen bond donors, and 24 hydrogen bond acceptors.

Where does this data come from?

All data for 2-chloro-4,6-diphenylpyrimidine;4-chloro-2,6-diphenylpyrimidine;3-(2,6-diphenylpyrimidin-4-yl)-5-(4,6-diphenylpyrimidin-2-yl)-4-fluorobenzonitrile;bis(3-(2,6-diphenylpyrimidin-4-yl)-4-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile);4-fluoro-3,5-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile is sourced from PubChem (CID 157094196), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).