5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane

C71H72B4O8 — CID 162240343

About 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane

5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane (PubChem CID 162240343) has the molecular formula C71H72B4O8 and a molecular weight of 1096.60 g/mol. Its IUPAC name is 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane
• PubChem CID: 162240343
• Molecular Formula: C71H72B4O8
• Molecular Weight: 1096.60 g/mol
• Exact Mass: 1096.56
• IUPAC Name: 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane
• SMILES: CC1(C)COB(c2ccc3ccc4cccc5ccc2c3c45)OC1.CC1(C)OB(c2cc3ccc4cc(B5OC(C)(C)C(C)(C)O5)cc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2ccc3ccc4cccc5ccc2c3c45)OC1(C)C
• InChI: InChI=1S/C28H32B2O4.C22H21BO2.C21H19BO2/c1-25(2)26(3,4)32-29(31-25)21-13-17-9-11-19-15-22(30-33-27(5,6)28(7,8)34-30)16-20-12-10-18(14-21)23(17)24(19)20;1-21(2)22(3,4)25-23(24-21)18-13-11-16-9-8-14-6-5-7-15-10-12-17(18)20(16)19(14)15;1-21(2)12-23-22(24-13-21)18-11-9-16-7-6-14-4-3-5-15-8-10-17(18)20(16)19(14)15/h9-16H,1-8H3;5-13H,1-4H3;3-11H,12-13H2,1-2H3
• InChIKey: ZWPPQSOENLBRJK-UHFFFAOYSA-N
• XLogP: 14.42
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1096.60
LogP ≤ 5	14.42
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane?

The IUPAC name of 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane (CID 162240343) is 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane.

What is the SMILES notation for 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane?

The canonical SMILES for 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane is CC1(C)COB(c2ccc3ccc4cccc5ccc2c3c45)OC1.CC1(C)OB(c2cc3ccc4cc(B5OC(C)(C)C(C)(C)O5)cc5ccc(c2)c3c45)OC1(C)C.CC1(C)OB(c2ccc3ccc4cccc5ccc2c3c45)OC1(C)C.

What is the InChIKey of 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane?

The InChIKey is ZWPPQSOENLBRJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H32B2O4.C22H21BO2.C21H19BO2/c1-25(2)26(3,4)32-29(31-25)21-13-17-9-11-19-15-22(30-33-27(5,6)28(7,8)34-30)16-20-12-10-18(14-21)23(17)24(19)20;1-21(2)22(3,4)25-23(24-21)18-13-11-16-9-8-14-6-5-7-15-10-12-17(18)20(16)19(14)15;1-21(2)12-23-22(24-13-21)18-11-9-16-7-6-14-4-3-5-15-8-10-17(18)20(16)19(14)15/h9-16H,1-8H3;5-13H,1-4H3;3-11H,12-13H2,1-2H3.

What are the key properties of 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane?

5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane has a molecular weight of 1096.60 g/mol, XLogP of 14.42, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5-dimethyl-2-pyren-1-yl-1,3,2-dioxaborinane;4,4,5,5-tetramethyl-2-pyren-1-yl-1,3,2-dioxaborolane;4,4,5,5-tetramethyl-2-[7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)pyren-2-yl]-1,3,2-dioxaborolane is sourced from PubChem (CID 162240343), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).