4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane

C54H58B2O4 — CID 58233478

About 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane

4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane (PubChem CID 58233478) has the molecular formula C54H58B2O4 and a molecular weight of 792.68 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane.

Molecular Properties

• Compound Name: 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane
• PubChem CID: 58233478
• Molecular Formula: C54H58B2O4
• Molecular Weight: 792.68 g/mol
• Exact Mass: 792.45
• IUPAC Name: 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane
• SMILES: CCC1(CC)c2cc3c(cc2C(CC)(CC)c2cc4c(cc21)-c1cc(B2OC(C)(C)C(C)(C)O2)cc2cccc-4c12)-c1cc(B2OC(C)(C)C(C)(C)O2)cc2cccc-3c12
• InChI: InChI=1S/C54H58B2O4/c1-13-53(14-2)43-27-37-35-21-17-19-31-23-34(56-59-51(9,10)52(11,12)60-56)26-42(47(31)35)40(37)30-46(43)54(15-3,16-4)44-28-38-36-22-18-20-32-24-33(55-57-49(5,6)50(7,8)58-55)25-41(48(32)36)39(38)29-45(44)53/h17-30H,13-16H2,1-12H3
• InChIKey: WHHFTRYSZHTYLZ-UHFFFAOYSA-N
• XLogP: 12.41
• TPSA: 36.92 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	792.68
LogP ≤ 5	12.41
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane?

The IUPAC name of 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane (CID 58233478) is 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane.

What is the SMILES notation for 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane?

The canonical SMILES for 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane is CCC1(CC)c2cc3c(cc2C(CC)(CC)c2cc4c(cc21)-c1cc(B2OC(C)(C)C(C)(C)O2)cc2cccc-4c12)-c1cc(B2OC(C)(C)C(C)(C)O2)cc2cccc-3c12.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane?

The InChIKey is WHHFTRYSZHTYLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H58B2O4/c1-13-53(14-2)43-27-37-35-21-17-19-31-23-34(56-59-51(9,10)52(11,12)60-56)26-42(47(31)35)40(37)30-46(43)54(15-3,16-4)44-28-38-36-22-18-20-32-24-33(55-57-49(5,6)50(7,8)58-55)25-41(48(32)36)39(38)29-45(44)53/h17-30H,13-16H2,1-12H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane?

4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane has a molecular weight of 792.68 g/mol, XLogP of 12.41, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[5,5,21,21-tetraethyl-27-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-11-nonacyclo[23.7.1.19,13.02,24.04,22.06,20.08,18.029,33.017,34]tetratriaconta-1(32),2,4(22),6(20),7,9,11,13(34),14,16,18,23,25,27,29(33),30-hexadecaenyl]-1,3,2-dioxaborolane is sourced from PubChem (CID 58233478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).