6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone

C61H93BN8O13 — CID 123521597

About 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone

6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone (PubChem CID 123521597) has the molecular formula C61H93BN8O13 and a molecular weight of 1157.27 g/mol. Its IUPAC name is 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone.

Molecular Properties

• Compound Name: 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
• PubChem CID: 123521597
• Molecular Formula: C61H93BN8O13
• Molecular Weight: 1157.27 g/mol
• Exact Mass: 1156.70
• IUPAC Name: 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone
• SMILES: CCC(C)C1NC(=O)C2CCN(C2)C(=O)C(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(C(C)CC)OC(=O)C(C(C)(C)O)N(C)C(=O)C(CC(C)C)NC(=O)CN(C)C1=O
• InChI: InChI=1S/C61H93BN8O13/c1-18-37(5)48-56(77)66(14)35-47(71)63-44(31-36(3)4)54(75)69(17)50(59(8,9)80)58(79)81-49(38(6)19-2)57(78)67(15)39(7)51(72)64-45(32-40-23-21-20-22-24-40)53(74)68(16)46(55(76)70-30-29-42(34-70)52(73)65-48)33-41-25-27-43(28-26-41)62-82-60(10,11)61(12,13)83-62/h20-28,36-39,42,44-46,48-50,80H,18-19,29-35H2,1-17H3,(H,63,71)(H,64,72)(H,65,73)
• InChIKey: JZZABZGNEMITBT-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 253.84 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 13
• Rotatable Bonds: 12
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.27
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	13

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The IUPAC name of 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone (CID 123521597) is 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone.

What is the SMILES notation for 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The canonical SMILES for 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone is CCC(C)C1NC(=O)C2CCN(C2)C(=O)C(Cc2ccc(B3OC(C)(C)C(C)(C)O3)cc2)N(C)C(=O)C(Cc2ccccc2)NC(=O)C(C)N(C)C(=O)C(C(C)CC)OC(=O)C(C(C)(C)O)N(C)C(=O)C(CC(C)C)NC(=O)CN(C)C1=O.

What is the InChIKey of 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

The InChIKey is JZZABZGNEMITBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H93BN8O13/c1-18-37(5)48-56(77)66(14)35-47(71)63-44(31-36(3)4)54(75)69(17)50(59(8,9)80)58(79)81-49(38(6)19-2)57(78)67(15)39(7)51(72)64-45(32-40-23-21-20-22-24-40)53(74)68(16)46(55(76)70-30-29-42(34-70)52(73)65-48)33-41-25-27-43(28-26-41)62-82-60(10,11)61(12,13)83-62/h20-28,36-39,42,44-46,48-50,80H,18-19,29-35H2,1-17H3,(H,63,71)(H,64,72)(H,65,73).

What are the key properties of 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone?

6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone has a molecular weight of 1157.27 g/mol, XLogP of 2.87, 12 rotatable bonds, 4 hydrogen bond donors, and 13 hydrogen bond acceptors.

Where does this data come from?

All data for 6-benzyl-12,24-di(butan-2-yl)-15-(2-hydroxypropan-2-yl)-4,9,10,16,22-pentamethyl-18-(2-methylpropyl)-3-[[4-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)phenyl]methyl]-13-oxa-1,4,7,10,16,19,22,25-octazabicyclo[25.2.1]triacontane-2,5,8,11,14,17,20,23,26-nonone is sourced from PubChem (CID 123521597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).