[4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine

C83H54BBr2N7O5 — CID 157146017

About [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine

[4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine (PubChem CID 157146017) has the molecular formula C83H54BBr2N7O5 and a molecular weight of 1400.01 g/mol. Its IUPAC name is [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine.

Molecular Properties

• Compound Name: [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine
• PubChem CID: 157146017
• Molecular Formula: C83H54BBr2N7O5
• Molecular Weight: 1400.01 g/mol
• Exact Mass: 1397.26
• IUPAC Name: [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine
• SMILES: Brc1ccc(-c2ccc(-c3cccnc3)nc2-c2ccc(Br)cc2)cc1.OB(O)c1ccc(-c2nc3ccccc3o2)cc1.c1cncc(-c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)c(-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)n2)c1
• InChI: InChI=1S/C48H30N4O2.C22H14Br2N2.C13H10BNO3/c1-3-9-44-42(7-1)51-47(53-44)37-23-15-33(16-24-37)31-11-19-35(20-12-31)40-27-28-41(39-6-5-29-49-30-39)50-46(40)36-21-13-32(14-22-36)34-17-25-38(26-18-34)48-52-43-8-2-4-10-45(43)54-48;23-18-7-3-15(4-8-18)20-11-12-21(17-2-1-13-25-14-17)26-22(20)16-5-9-19(24)10-6-16;16-14(17)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)18-13/h1-30H;1-14H;1-8,16-17H
• InChIKey: AKSDCWCZJSIOTG-UHFFFAOYSA-N
• XLogP: 20.61
• TPSA: 170.11 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1400.01
LogP ≤ 5	20.61
H-Bond Donors ≤ 5	2
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-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine?

The IUPAC name of [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine (CID 157146017) is [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine.

What is the SMILES notation for [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine?

The canonical SMILES for [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine is Brc1ccc(-c2ccc(-c3cccnc3)nc2-c2ccc(Br)cc2)cc1.OB(O)c1ccc(-c2nc3ccccc3o2)cc1.c1cncc(-c2ccc(-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)c(-c3ccc(-c4ccc(-c5nc6ccccc6o5)cc4)cc3)n2)c1.

What is the InChIKey of [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine?

The InChIKey is AKSDCWCZJSIOTG-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H30N4O2.C22H14Br2N2.C13H10BNO3/c1-3-9-44-42(7-1)51-47(53-44)37-23-15-33(16-24-37)31-11-19-35(20-12-31)40-27-28-41(39-6-5-29-49-30-39)50-46(40)36-21-13-32(14-22-36)34-17-25-38(26-18-34)48-52-43-8-2-4-10-45(43)54-48;23-18-7-3-15(4-8-18)20-11-12-21(17-2-1-13-25-14-17)26-22(20)16-5-9-19(24)10-6-16;16-14(17)10-7-5-9(6-8-10)13-15-11-3-1-2-4-12(11)18-13/h1-30H;1-14H;1-8,16-17H.

What are the key properties of [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine?

[4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine has a molecular weight of 1400.01 g/mol, XLogP of 20.61, 12 rotatable bonds, 2 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for [4-(1,3-benzoxazol-2-yl)phenyl]boronic acid;2-[4-[4-[2-[4-[4-(1,3-benzoxazol-2-yl)phenyl]phenyl]-6-pyridin-3-yl-3-pyridinyl]phenyl]phenyl]-1,3-benzoxazole;2,3-bis(4-bromophenyl)-6-pyridin-3-ylpyridine is sourced from PubChem (CID 157146017), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).