3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline

C30H27BN4O2 — CID 140797039

About 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline

3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline (PubChem CID 140797039) has the molecular formula C30H27BN4O2 and a molecular weight of 486.38 g/mol. Its IUPAC name is 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline.

Molecular Properties

• Compound Name: 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
• PubChem CID: 140797039
• Molecular Formula: C30H27BN4O2
• Molecular Weight: 486.38 g/mol
• Exact Mass: 486.22
• IUPAC Name: 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline
• SMILES: CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5cn4)n3)cc2)OC1(C)C
• InChI: InChI=1S/C30H27BN4O2/c1-29(2)30(3,4)37-31(36-29)24-16-14-21(15-17-24)27-33-26(20-10-6-5-7-11-20)34-28(35-27)25-18-22-12-8-9-13-23(22)19-32-25/h5-19H,1-4H3
• InChIKey: GDUXOWRMRCQBTI-UHFFFAOYSA-N
• XLogP: 5.72
• TPSA: 70.02 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	486.38
LogP ≤ 5	5.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?

The IUPAC name of 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline (CID 140797039) is 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline.

What is the SMILES notation for 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?

The canonical SMILES for 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline is CC1(C)OB(c2ccc(-c3nc(-c4ccccc4)nc(-c4cc5ccccc5cn4)n3)cc2)OC1(C)C.

What is the InChIKey of 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?

The InChIKey is GDUXOWRMRCQBTI-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H27BN4O2/c1-29(2)30(3,4)37-31(36-29)24-16-14-21(15-17-24)27-33-26(20-10-6-5-7-11-20)34-28(35-27)25-18-22-12-8-9-13-23(22)19-32-25/h5-19H,1-4H3.

What are the key properties of 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline?

3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline has a molecular weight of 486.38 g/mol, XLogP of 5.72, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[4-phenyl-6-[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]-1,3,5-triazin-2-yl]isoquinoline is sourced from PubChem (CID 140797039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).