16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene

C56H49BN2O6 — CID 169018575

About 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene

16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene (PubChem CID 169018575) has the molecular formula C56H49BN2O6 and a molecular weight of 856.83 g/mol. Its IUPAC name is 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
• PubChem CID: 169018575
• Molecular Formula: C56H49BN2O6
• Molecular Weight: 856.83 g/mol
• Exact Mass: 856.37
• IUPAC Name: 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
• SMILES: Cc1ccc(OCCCOc2ccc(-c3ccc4c(c3)c3cccc5c3n4-c3cc(C(C)(C)C)cc4c3B5c3cc(OCCCOc5ccc(C)o5)cc5c6ccccc6n-4c35)cc2)o1
• InChI: InChI=1S/C56H49BN2O6/c1-34-15-23-51(64-34)62-27-9-25-60-39-20-17-36(18-21-39)37-19-22-48-43(29-37)42-12-8-13-45-54(42)59(48)50-31-38(56(3,4)5)30-49-53(50)57(45)46-33-40(61-26-10-28-63-52-24-16-35(2)65-52)32-44-41-11-6-7-14-47(41)58(49)55(44)46/h6-8,11-24,29-33H,9-10,25-28H2,1-5H3
• InChIKey: DMFMTXYYARLYOT-UHFFFAOYSA-N
• XLogP: 11.49
• TPSA: 73.06 Ų
• H-Bond Acceptors: 8
• Rotatable Bonds: 13
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	856.83
LogP ≤ 5	11.49
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

The IUPAC name of 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene (CID 169018575) is 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene.

What is the SMILES notation for 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

The canonical SMILES for 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene is Cc1ccc(OCCCOc2ccc(-c3ccc4c(c3)c3cccc5c3n4-c3cc(C(C)(C)C)cc4c3B5c3cc(OCCCOc5ccc(C)o5)cc5c6ccccc6n-4c35)cc2)o1.

What is the InChIKey of 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

The InChIKey is DMFMTXYYARLYOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49BN2O6/c1-34-15-23-51(64-34)62-27-9-25-60-39-20-17-36(18-21-39)37-19-22-48-43(29-37)42-12-8-13-45-54(42)59(48)50-31-38(56(3,4)5)30-49-53(50)57(45)46-33-40(61-26-10-28-63-52-24-16-35(2)65-52)32-44-41-11-6-7-14-47(41)58(49)55(44)46/h6-8,11-24,29-33H,9-10,25-28H2,1-5H3.

What are the key properties of 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene has a molecular weight of 856.83 g/mol, XLogP of 11.49, 13 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-4-[3-(5-methylfuran-2-yl)oxypropoxy]-23-[4-[3-(5-methylfuran-2-yl)oxypropoxy]phenyl]-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169018575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).