4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane

C39H47B3O6 — CID 89063635

About 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane (PubChem CID 89063635) has the molecular formula C39H47B3O6 and a molecular weight of 644.24 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 89063635
• Molecular Formula: C39H47B3O6
• Molecular Weight: 644.24 g/mol
• Exact Mass: 644.37
• IUPAC Name: 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane
• SMILES: Cc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc3c4cc(B5OC(C)(C)C(C)(C)O5)cc5cc(B6OC(C)(C)C(C)(C)O6)cc(c(c1)c23)c54
• InChI: InChI=1S/C39H47B3O6/c1-22-14-23-16-25(40-43-34(2,3)35(4,5)44-40)20-30-31-21-27(42-47-38(10,11)39(12,13)48-42)18-24-17-26(41-45-36(6,7)37(8,9)46-41)19-29(33(24)31)28(15-22)32(23)30/h14-21H,1-13H3
• InChIKey: XZCJGNRTGHXOHP-UHFFFAOYSA-N
• XLogP: 6.94
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 3
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	644.24
LogP ≤ 5	6.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane (CID 89063635) is 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane is Cc1cc2cc(B3OC(C)(C)C(C)(C)O3)cc3c4cc(B5OC(C)(C)C(C)(C)O5)cc5cc(B6OC(C)(C)C(C)(C)O6)cc(c(c1)c23)c54.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane?

The InChIKey is XZCJGNRTGHXOHP-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H47B3O6/c1-22-14-23-16-25(40-43-34(2,3)35(4,5)44-40)20-30-31-21-27(42-47-38(10,11)39(12,13)48-42)18-24-17-26(41-45-36(6,7)37(8,9)46-41)19-29(33(24)31)28(15-22)32(23)30/h14-21H,1-13H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane has a molecular weight of 644.24 g/mol, XLogP of 6.94, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[5-methyl-8,11-bis(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)perylen-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 89063635), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).