4,4,5,5-tetramethyl-2-[5,5,21-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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

C62H69B4F3O8 — CID 58233493

About 4,4,5,5-tetramethyl-2-[5,5,21-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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 58233493) has the molecular formula C62H69B4F3O8 and a molecular weight of 1042.47 g/mol. Its IUPAC name is 4,4,5,5-tetramethyl-2-[5,5,21-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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: 58233493
• Molecular Formula: C62H69B4F3O8
• Molecular Weight: 1042.47 g/mol
• Exact Mass: 1042.53
• IUPAC Name: 4,4,5,5-tetramethyl-2-[5,5,21-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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: CC1(C)c2cc3c(cc2C(C)(C(F)(F)F)c2cc4c(cc21)-c1cc(B2OC(C)(C)C(C)(C)O2)cc2cc(B5OC(C)(C)C(C)(C)O5)cc-4c12)-c1cc(B2OC(C)(C)C(C)(C)O2)cc2cc(B4OC(C)(C)C(C)(C)O4)cc-3c12
• InChI: InChI=1S/C62H69B4F3O8/c1-52(2)46-28-38-40(44-26-36(65-74-57(11,12)58(13,14)75-65)22-32-20-34(24-42(38)50(32)44)63-70-53(3,4)54(5,6)71-63)30-48(46)61(19,62(67,68)69)49-31-41-39(29-47(49)52)43-25-35(64-72-55(7,8)56(9,10)73-64)21-33-23-37(27-45(41)51(33)43)66-76-59(15,16)60(17,18)77-66/h20-31H,1-19H3
• InChIKey: ROZFZHGXHKNUGE-UHFFFAOYSA-N
• XLogP: 11.99
• TPSA: 73.84 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 4
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1042.47
LogP ≤ 5	11.99
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

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-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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 58233493) is 4,4,5,5-tetramethyl-2-[5,5,21-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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 CC1(C)c2cc3c(cc2C(C)(C(F)(F)F)c2cc4c(cc21)-c1cc(B2OC(C)(C)C(C)(C)O2)cc2cc(B5OC(C)(C)C(C)(C)O5)cc-4c12)-c1cc(B2OC(C)(C)C(C)(C)O2)cc2cc(B4OC(C)(C)C(C)(C)O4)cc-3c12.

What is the InChIKey of 4,4,5,5-tetramethyl-2-[5,5,21-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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 ROZFZHGXHKNUGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C62H69B4F3O8/c1-52(2)46-28-38-40(44-26-36(65-74-57(11,12)58(13,14)75-65)22-32-20-34(24-42(38)50(32)44)63-70-53(3,4)54(5,6)71-63)30-48(46)61(19,62(67,68)69)49-31-41-39(29-47(49)52)43-25-35(64-72-55(7,8)56(9,10)73-64)21-33-23-37(27-45(41)51(33)43)66-76-59(15,16)60(17,18)77-66/h20-31H,1-19H3.

What are the key properties of 4,4,5,5-tetramethyl-2-[5,5,21-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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 1042.47 g/mol, XLogP of 11.99, 4 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 4,4,5,5-tetramethyl-2-[5,5,21-trimethyl-15,27,31-tris(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)-21-(trifluoromethyl)-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 58233493), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).