4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene

C56H49BN2O4 — CID 169018645

About 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene

4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene (PubChem CID 169018645) has the molecular formula C56H49BN2O4 and a molecular weight of 824.83 g/mol. Its IUPAC name is 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene
• PubChem CID: 169018645
• Molecular Formula: C56H49BN2O4
• Molecular Weight: 824.83 g/mol
• Exact Mass: 824.38
• IUPAC Name: 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene
• SMILES: CC1OC1Oc1ccc(-c2ccc3c4cc(C(C)(C)C)cc5c4n(c3c2)-c2cccc3c2B5c2ccc(-c4ccc(OC5OC5C)cc4)c4c5cc(C(C)(C)C)ccc5n-3c24)cc1
• InChI: InChI=1S/C56H49BN2O4/c1-30-53(60-30)62-37-18-12-32(13-19-37)34-16-22-40-41-28-36(56(6,7)8)29-44-51(41)59(48(40)26-34)47-11-9-10-46-50(47)57(44)43-24-23-39(33-14-20-38(21-15-33)63-54-31(2)61-54)49-42-27-35(55(3,4)5)17-25-45(42)58(46)52(43)49/h9-31,53-54H,1-8H3
• InChIKey: GRKNVAHWTOTKEA-UHFFFAOYSA-N
• XLogP: 11.20
• TPSA: 53.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 63
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	824.83
LogP ≤ 5	11.20
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene?

The IUPAC name of 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene (CID 169018645) is 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene.

What is the SMILES notation for 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene?

The canonical SMILES for 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene is CC1OC1Oc1ccc(-c2ccc3c4cc(C(C)(C)C)cc5c4n(c3c2)-c2cccc3c2B5c2ccc(-c4ccc(OC5OC5C)cc4)c4c5cc(C(C)(C)C)ccc5n-3c24)cc1.

What is the InChIKey of 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene?

The InChIKey is GRKNVAHWTOTKEA-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H49BN2O4/c1-30-53(60-30)62-37-18-12-32(13-19-37)34-16-22-40-41-28-36(56(6,7)8)29-44-51(41)59(48(40)26-34)47-11-9-10-46-50(47)57(44)43-24-23-39(33-14-20-38(21-15-33)63-54-31(2)61-54)49-42-27-35(55(3,4)5)17-25-45(42)58(46)52(43)49/h9-31,53-54H,1-8H3.

What are the key properties of 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene?

4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene has a molecular weight of 824.83 g/mol, XLogP of 11.20, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,23-ditert-butyl-10,27-bis[4-(3-methyloxiran-2-yl)oxyphenyl]-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),21,23,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169018645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).