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

C61H44BCl2N11O5 — CID 159953127

About 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 159953127) has the molecular formula C61H44BCl2N11O5 and a molecular weight of 1092.81 g/mol. Its IUPAC name is 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 159953127
• Molecular Formula: C61H44BCl2N11O5
• Molecular Weight: 1092.81 g/mol
• Exact Mass: 1091.30
• IUPAC Name: 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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(-c2cccnc2)n1.c1cncc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3ccc(-c4nc5ccccc5o4)cc3)n2)c1
• InChI: InChI=1S/C34H20N6O2.C19H20BNO3.C8H4Cl2N4/c1-3-9-28-26(7-1)36-33(41-28)23-15-11-21(12-16-23)30-38-31(40-32(39-30)25-6-5-19-35-20-25)22-13-17-24(18-14-22)34-37-27-8-2-4-10-29(27)42-34;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;9-7-12-6(13-8(10)14-7)5-2-1-3-11-4-5/h1-20H;5-12H,1-4H3;1-4H
• InChIKey: OCJDZROSGUPOCU-UHFFFAOYSA-N
• XLogP: 13.92
• TPSA: 199.67 Ų
• H-Bond Acceptors: 16
• Rotatable Bonds: 8
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1092.81
LogP ≤ 5	13.92
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-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole (CID 159953127) is 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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(-c2cccnc2)n1.c1cncc(-c2nc(-c3ccc(-c4nc5ccccc5o4)cc3)nc(-c3ccc(-c4nc5ccccc5o4)cc3)n2)c1.

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

The InChIKey is OCJDZROSGUPOCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H20N6O2.C19H20BNO3.C8H4Cl2N4/c1-3-9-28-26(7-1)36-33(41-28)23-15-11-21(12-16-23)30-38-31(40-32(39-30)25-6-5-19-35-20-25)22-13-17-24(18-14-22)34-37-27-8-2-4-10-29(27)42-34;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;9-7-12-6(13-8(10)14-7)5-2-1-3-11-4-5/h1-20H;5-12H,1-4H3;1-4H.

What are the key properties of 2-[4-[4-[4-(1,3-benzoxazol-2-yl)phenyl]-6-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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 1092.81 g/mol, XLogP of 13.92, 8 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-pyridin-3-yl-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2,4-dichloro-6-pyridin-3-yl-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 159953127), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).