2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid

C94H60BClN10O4 — CID 163826266

About 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid

2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid (PubChem CID 163826266) has the molecular formula C94H60BClN10O4 and a molecular weight of 1439.85 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid.

Molecular Properties

• Compound Name: 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid
• PubChem CID: 163826266
• Molecular Formula: C94H60BClN10O4
• Molecular Weight: 1439.85 g/mol
• Exact Mass: 1438.46
• IUPAC Name: 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid
• SMILES: Clc1ccc(-c2nc3c(-c4ccccc4)cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3o2)cc1.N#Cc1ccc(-c2ccc(-c3nc4c(-c5ccccc5)cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4o3)cc2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1
• InChI: InChI=1S/C47H29N5O.C40H25ClN4O.C7H6BNO2/c48-30-31-16-18-32(19-17-31)33-22-26-39(27-23-33)47-49-43-41(35-10-4-1-5-11-35)28-40(29-42(43)53-47)34-20-24-38(25-21-34)46-51-44(36-12-6-2-7-13-36)50-45(52-46)37-14-8-3-9-15-37;41-33-22-20-31(21-23-33)40-42-36-34(27-10-4-1-5-11-27)24-32(25-35(36)46-40)26-16-18-30(19-17-26)39-44-37(28-12-6-2-7-13-28)43-38(45-39)29-14-8-3-9-15-29;1-9-7-4-2-6(3-5-7)8(10)11/h1-29H;1-25H;2-5,10-11H
• InChIKey: NZTDTCKIPRZENP-UHFFFAOYSA-N
• XLogP: 22.14
• TPSA: 198.01 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 13
• Rotatable Bonds: 14
• Heavy Atoms: 110
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1439.85
LogP ≤ 5	22.14
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid?

The IUPAC name of 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid (CID 163826266) is 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid.

What is the SMILES notation for 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid?

The canonical SMILES for 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid is Clc1ccc(-c2nc3c(-c4ccccc4)cc(-c4ccc(-c5nc(-c6ccccc6)nc(-c6ccccc6)n5)cc4)cc3o2)cc1.N#Cc1ccc(-c2ccc(-c3nc4c(-c5ccccc5)cc(-c5ccc(-c6nc(-c7ccccc7)nc(-c7ccccc7)n6)cc5)cc4o3)cc2)cc1.[C-]#[N+]c1ccc(B(O)O)cc1.

What is the InChIKey of 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid?

The InChIKey is NZTDTCKIPRZENP-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N5O.C40H25ClN4O.C7H6BNO2/c48-30-31-16-18-32(19-17-31)33-22-26-39(27-23-33)47-49-43-41(35-10-4-1-5-11-35)28-40(29-42(43)53-47)34-20-24-38(25-21-34)46-51-44(36-12-6-2-7-13-36)50-45(52-46)37-14-8-3-9-15-37;41-33-22-20-31(21-23-33)40-42-36-34(27-10-4-1-5-11-27)24-32(25-35(36)46-40)26-16-18-30(19-17-26)39-44-37(28-12-6-2-7-13-28)43-38(45-39)29-14-8-3-9-15-29;1-9-7-4-2-6(3-5-7)8(10)11/h1-29H;1-25H;2-5,10-11H.

What are the key properties of 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid?

2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid has a molecular weight of 1439.85 g/mol, XLogP of 22.14, 14 rotatable bonds, 2 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 2-(4-chlorophenyl)-6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazole;4-[4-[6-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]-4-phenyl-1,3-benzoxazol-2-yl]phenyl]benzonitrile;(4-isocyanophenyl)boronic acid is sourced from PubChem (CID 163826266), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).