16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

C58H38B2N2O2 — CID 164757602

About 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene

16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (PubChem CID 164757602) has the molecular formula C58H38B2N2O2 and a molecular weight of 828.65 g/mol. Its IUPAC name is 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

Molecular Properties

• Compound Name: 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• PubChem CID: 164757602
• Molecular Formula: C58H38B2N2O2
• Molecular Weight: 828.65 g/mol
• Exact Mass: 828.39
• IUPAC Name: 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene
• SMILES: [2H]C([2H])([2H])c1ccc2c(c1)c1cc(C([2H])([2H])[2H])cc3c1n2-c1cc(-c2ccccc2-c2cc4c5c(c2)Oc2ccccc2B5c2ccccc2O4)cc2c1B3c1cc(C([2H])([2H])[2H])cc3c4cc(C([2H])([2H])[2H])ccc4n-2c13
• InChI: InChI=1S/C58H38B2N2O2/c1-31-17-19-47-39(21-31)41-23-33(3)25-45-57(41)61(47)49-27-35(28-50-55(49)60(45)46-26-34(4)24-42-40-22-32(2)18-20-48(40)62(50)58(42)46)37-11-5-6-12-38(37)36-29-53-56-54(30-36)64-52-16-10-8-14-44(52)59(56)43-13-7-9-15-51(43)63-53/h5-30H,1-4H3/i1D3,2D3,3D3,4D3
• InChIKey: QUNXXZAYZJUDEU-MGKWXGLJSA-N
• XLogP: 10.32
• TPSA: 28.32 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	828.65
LogP ≤ 5	10.32
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 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The IUPAC name of 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene (CID 164757602) is 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene.

What is the SMILES notation for 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The canonical SMILES for 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is [2H]C([2H])([2H])c1ccc2c(c1)c1cc(C([2H])([2H])[2H])cc3c1n2-c1cc(-c2ccccc2-c2cc4c5c(c2)Oc2ccccc2B5c2ccccc2O4)cc2c1B3c1cc(C([2H])([2H])[2H])cc3c4cc(C([2H])([2H])[2H])ccc4n-2c13.

What is the InChIKey of 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

The InChIKey is QUNXXZAYZJUDEU-MGKWXGLJSA-N. The full InChI is InChI=1S/C58H38B2N2O2/c1-31-17-19-47-39(21-31)41-23-33(3)25-45-57(41)61(47)49-27-35(28-50-55(49)60(45)46-26-34(4)24-42-40-22-32(2)18-20-48(40)62(50)58(42)46)37-11-5-6-12-38(37)36-29-53-56-54(30-36)64-52-16-10-8-14-44(52)59(56)43-13-7-9-15-51(43)63-53/h5-30H,1-4H3/i1D3,2D3,3D3,4D3.

What are the key properties of 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene?

16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene has a molecular weight of 828.65 g/mol, XLogP of 10.32, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 16-[2-(8,14-dioxa-1-borapentacyclo[11.7.1.02,7.09,21.015,20]henicosa-2,4,6,9,11,13(21),15,17,19-nonaen-11-yl)phenyl]-4,9,23,28-tetrakis(trideuteriomethyl)-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(12),8,10,14,16,18(31),20(25),21,23,26(32),27,29-pentadecaene is sourced from PubChem (CID 164757602), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).