4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

C91H70BBrN10O2 — CID 158326429

About 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene

4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (PubChem CID 158326429) has the molecular formula C91H70BBrN10O2 and a molecular weight of 1426.34 g/mol. Its IUPAC name is 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

Molecular Properties

• Compound Name: 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• PubChem CID: 158326429
• Molecular Formula: C91H70BBrN10O2
• Molecular Weight: 1426.34 g/mol
• Exact Mass: 1424.50
• IUPAC Name: 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene
• SMILES: Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.C.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1
• InChI: InChI=1S/C42H27N5.C26H24BN3O2.C22H15BrN2.CH4/c1-3-11-30(12-4-1)36-27-37(44-41(43-36)33-13-5-2-6-14-33)31-22-18-28(19-23-31)29-20-24-32(25-21-29)39-34-15-7-8-16-35(34)40-42(46-39)47-26-10-9-17-38(47)45-40;1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)24-22(25-21)18-9-5-2-6-10-18;/h1-27H;5-16H,1-4H3;1-15H;1H4
• InChIKey: GPLRGFARSNKUTP-UHFFFAOYSA-N
• XLogP: 22.04
• TPSA: 130.40 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 10
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1426.34
LogP ≤ 5	22.04
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The IUPAC name of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene (CID 158326429) is 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene.

What is the SMILES notation for 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The canonical SMILES for 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is Brc1ccc(-c2cc(-c3ccccc3)nc(-c3ccccc3)n2)cc1.C.CC1(C)OB(c2ccc(-c3nc4c(nc5ccccn54)c4ccccc34)cc2)OC1(C)C.c1ccc(-c2cc(-c3ccc(-c4ccc(-c5nc6c(nc7ccccn76)c6ccccc56)cc4)cc3)nc(-c3ccccc3)n2)cc1.

What is the InChIKey of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

The InChIKey is GPLRGFARSNKUTP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H27N5.C26H24BN3O2.C22H15BrN2.CH4/c1-3-11-30(12-4-1)36-27-37(44-41(43-36)33-13-5-2-6-14-33)31-22-18-28(19-23-31)29-20-24-32(25-21-29)39-34-15-7-8-16-35(34)40-42(46-39)47-26-10-9-17-38(47)45-40;1-25(2)26(3,4)32-27(31-25)18-14-12-17(13-15-18)22-19-9-5-6-10-20(19)23-24(29-22)30-16-8-7-11-21(30)28-23;23-19-13-11-17(12-14-19)21-15-20(16-7-3-1-4-8-16)24-22(25-21)18-9-5-2-6-10-18;/h1-27H;5-16H,1-4H3;1-15H;1H4.

What are the key properties of 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene?

4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene has a molecular weight of 1426.34 g/mol, XLogP of 22.04, 10 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-(4-bromophenyl)-2,6-diphenylpyrimidine;8-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene;methane;8-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-9,11,17-triazatetracyclo[8.7.0.02,7.011,16]heptadeca-1(10),2,4,6,8,12,14,16-octaene is sourced from PubChem (CID 158326429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).