2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole

C73H52BCl2N11O5 — CID 158615409

About 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole

2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 158615409) has the molecular formula C73H52BCl2N11O5 and a molecular weight of 1245.01 g/mol. Its IUPAC name is 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole.

Molecular Properties

• Compound Name: 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 158615409
• Molecular Formula: C73H52BCl2N11O5
• Molecular Weight: 1245.01 g/mol
• Exact Mass: 1243.36
• IUPAC Name: 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole
• SMILES: CC1(C)OB(c2ccc(-c3nc4ccccc4o3)cc2)OC1(C)C.Clc1nc(Cl)nc(-c2cccc(-c3ccccn3)c2)n1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)c2)nc1
• InChI: InChI=1S/C40H24N6O2.C19H20BNO3.C14H8Cl2N4/c1-3-13-34-32(11-1)42-39(47-34)27-19-15-25(16-20-27)36-44-37(26-17-21-28(22-18-26)40-43-33-12-2-4-14-35(33)48-40)46-38(45-36)30-9-7-8-29(24-30)31-10-5-6-23-41-31;1-18(2)19(3,4)24-20(23-18)14-11-9-13(10-12-14)17-21-15-7-5-6-8-16(15)22-17;15-13-18-12(19-14(16)20-13)10-5-3-4-9(8-10)11-6-1-2-7-17-11/h1-24H;5-12H,1-4H3;1-8H
• InChIKey: HXIFRHLEIDLSOJ-UHFFFAOYSA-N
• XLogP: 17.25
• TPSA: 199.67 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 10
• Heavy Atoms: 92
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1245.01
LogP ≤ 5	17.25
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	16

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole?

The IUPAC name of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole (CID 158615409) is 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole.

What is the SMILES notation for 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole?

The canonical SMILES for 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole is CC1(C)OB(c2ccc(-c3nc4ccccc4o3)cc2)OC1(C)C.Clc1nc(Cl)nc(-c2cccc(-c3ccccn3)c2)n1.c1ccc(-c2cccc(-c3nc(-c4ccc(-c5nc6ccccc6o5)cc4)nc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)c2)nc1.

What is the InChIKey of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole?

The InChIKey is HXIFRHLEIDLSOJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N6O2.C19H20BNO3.C14H8Cl2N4/c1-3-13-34-32(11-1)42-39(47-34)27-19-15-25(16-20-27)36-44-37(26-17-21-28(22-18-26)40-43-33-12-2-4-14-35(33)48-40)46-38(45-36)30-9-7-8-29(24-30)31-10-5-6-23-41-31;1-18(2)19(3,4)24-20(23-18)14-11-9-13(10-12-14)17-21-15-7-5-6-8-16(15)22-17;15-13-18-12(19-14(16)20-13)10-5-3-4-9(8-10)11-6-1-2-7-17-11/h1-24H;5-12H,1-4H3;1-8H.

What are the key properties of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole?

2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole has a molecular weight of 1245.01 g/mol, XLogP of 17.25, 10 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-(3-pyridin-2-ylphenyl)-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-(3-pyridin-2-ylphenyl)-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole is sourced from PubChem (CID 158615409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).