2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole

C98H88BClN8O4 — CID 158677985

About 2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole

2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole (PubChem CID 158677985) has the molecular formula C98H88BClN8O4 and a molecular weight of 1488.10 g/mol. Its IUPAC name is 2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-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-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole
• PubChem CID: 158677985
• Molecular Formula: C98H88BClN8O4
• Molecular Weight: 1488.10 g/mol
• Exact Mass: 1486.67
• IUPAC Name: 2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole
• SMILES: CC(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)C)cc5)cc4)nc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)cc2)cc1.CC(C)c1ccc(-c2ccc(-c3nc(Cl)nc(-c4ccc(-c5ccc(C(C)C)cc5)cc4)n3)cc2)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4o3)cc2)OC1(C)C
• InChI: InChI=1S/C46H38N4O.C33H30ClN3.C19H20BNO3/c1-29(2)31-9-13-33(14-10-31)35-17-21-37(22-18-35)43-48-44(38-23-19-36(20-24-38)34-15-11-32(12-16-34)30(3)4)50-45(49-43)39-25-27-40(28-26-39)46-47-41-7-5-6-8-42(41)51-46;1-21(2)23-5-9-25(10-6-23)27-13-17-29(18-14-27)31-35-32(37-33(34)36-31)30-19-15-28(16-20-30)26-11-7-24(8-12-26)22(3)4;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/h5-30H,1-4H3;5-22H,1-4H3;5-12H,1-4H3
• InChIKey: IETMQXSNBJZXDH-UHFFFAOYSA-N
• XLogP: 25.50
• TPSA: 147.86 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 16
• Heavy Atoms: 112
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1488.10
LogP ≤ 5	25.50
H-Bond Donors ≤ 5	0
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 2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-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-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole (CID 158677985) is 2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-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-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-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-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazine;2-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3-benzoxazole is CC(C)c1ccc(-c2ccc(-c3nc(-c4ccc(-c5ccc(C(C)C)cc5)cc4)nc(-c4ccc(-c5nc6ccccc6o5)cc4)n3)cc2)cc1.CC(C)c1ccc(-c2ccc(-c3nc(Cl)nc(-c4ccc(-c5ccc(C(C)C)cc5)cc4)n3)cc2)cc1.CC1(C)OB(c2ccc(-c3nc4ccccc4o3)cc2)OC1(C)C.

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

The InChIKey is IETMQXSNBJZXDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H38N4O.C33H30ClN3.C19H20BNO3/c1-29(2)31-9-13-33(14-10-31)35-17-21-37(22-18-35)43-48-44(38-23-19-36(20-24-38)34-15-11-32(12-16-34)30(3)4)50-45(49-43)39-25-27-40(28-26-39)46-47-41-7-5-6-8-42(41)51-46;1-21(2)23-5-9-25(10-6-23)27-13-17-29(18-14-27)31-35-32(37-33(34)36-31)30-19-15-28(16-20-30)26-11-7-24(8-12-26)22(3)4;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/h5-30H,1-4H3;5-22H,1-4H3;5-12H,1-4H3.

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

2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-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 1488.10 g/mol, XLogP of 25.50, 16 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-1,3,5-triazin-2-yl]phenyl]-1,3-benzoxazole;2-chloro-4,6-bis[4-(4-propan-2-ylphenyl)phenyl]-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 158677985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).