2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid

C100H80B2BrClN10O4 — CID 158555019

About 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid

2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid (PubChem CID 158555019) has the molecular formula C100H80B2BrClN10O4 and a molecular weight of 1622.79 g/mol. Its IUPAC name is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid.

Molecular Properties

• Compound Name: 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid
• PubChem CID: 158555019
• Molecular Formula: C100H80B2BrClN10O4
• Molecular Weight: 1622.79 g/mol
• Exact Mass: 1620.54
• IUPAC Name: 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid
• SMILES: Cc1cc(C)nc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc5ccccc5c5ccccc45)c3)cc2)n1.Cc1cc(C)nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cc2ccccc2c2ccccc12
• InChI: InChI=1S/C47H33N5.C21H13BrClN3.C18H23BN2O2.C14H11BO2/c1-30-25-31(2)49-44(48-30)35-23-21-32(22-24-35)37-26-38(43-29-36-17-9-10-18-40(36)41-19-11-12-20-42(41)43)28-39(27-37)47-51-45(33-13-5-3-6-14-33)50-46(52-47)34-15-7-4-8-16-34;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;1-12-11-13(2)21-16(20-12)14-7-9-15(10-8-14)19-22-17(3,4)18(5,6)23-19;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-29H,1-2H3;1-13H;7-11H,1-6H3;1-9,16-17H
• InChIKey: HQEIHUJYIDFWQD-UHFFFAOYSA-N
• XLogP: 22.61
• TPSA: 187.82 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 14
• Rotatable Bonds: 12
• Heavy Atoms: 118
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1622.79
LogP ≤ 5	22.61
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	14

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid?

The IUPAC name of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid (CID 158555019) is 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid.

What is the SMILES notation for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid?

The canonical SMILES for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid is Cc1cc(C)nc(-c2ccc(-c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc(-c4cc5ccccc5c5ccccc45)c3)cc2)n1.Cc1cc(C)nc(-c2ccc(B3OC(C)(C)C(C)(C)O3)cc2)n1.Clc1cc(Br)cc(-c2nc(-c3ccccc3)nc(-c3ccccc3)n2)c1.OB(O)c1cc2ccccc2c2ccccc12.

What is the InChIKey of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid?

The InChIKey is HQEIHUJYIDFWQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H33N5.C21H13BrClN3.C18H23BN2O2.C14H11BO2/c1-30-25-31(2)49-44(48-30)35-23-21-32(22-24-35)37-26-38(43-29-36-17-9-10-18-40(36)41-19-11-12-20-42(41)43)28-39(27-37)47-51-45(33-13-5-3-6-14-33)50-46(52-47)34-15-7-4-8-16-34;22-17-11-16(12-18(23)13-17)21-25-19(14-7-3-1-4-8-14)24-20(26-21)15-9-5-2-6-10-15;1-12-11-13(2)21-16(20-12)14-7-9-15(10-8-14)19-22-17(3,4)18(5,6)23-19;16-15(17)14-9-10-5-1-2-6-11(10)12-7-3-4-8-13(12)14/h3-29H,1-2H3;1-13H;7-11H,1-6H3;1-9,16-17H.

What are the key properties of 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid?

2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid has a molecular weight of 1622.79 g/mol, XLogP of 22.61, 12 rotatable bonds, 2 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(3-bromo-5-chlorophenyl)-4,6-diphenyl-1,3,5-triazine;2-[3-[4-(4,6-dimethylpyrimidin-2-yl)phenyl]-5-phenanthren-9-ylphenyl]-4,6-diphenyl-1,3,5-triazine;4,6-dimethyl-2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]pyrimidine;phenanthren-9-ylboronic acid is sourced from PubChem (CID 158555019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).