16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene

C52H41BN2O4 — CID 169018613

About 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene

16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene (PubChem CID 169018613) has the molecular formula C52H41BN2O4 and a molecular weight of 768.72 g/mol. Its IUPAC name is 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene.

Molecular Properties

• Compound Name: 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
• PubChem CID: 169018613
• Molecular Formula: C52H41BN2O4
• Molecular Weight: 768.72 g/mol
• Exact Mass: 768.32
• IUPAC Name: 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene
• SMILES: CC1OC1Oc1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2cc(C(C)(C)C)cc3c2B4c2cc(-c4ccc(OC5OC5C)cc4)cc4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C52H41BN2O4/c1-28-50(56-28)58-35-18-13-30(14-19-35)32-17-22-44-39(23-32)38-10-8-11-41-48(38)55(44)46-27-34(52(3,4)5)26-45-47(46)53(41)42-25-33(31-15-20-36(21-16-31)59-51-29(2)57-51)24-40-37-9-6-7-12-43(37)54(45)49(40)42/h6-29,50-51H,1-5H3
• InChIKey: PPEJZPBELJUTMV-UHFFFAOYSA-N
• XLogP: 9.90
• TPSA: 53.38 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 6
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	768.72
LogP ≤ 5	9.90
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 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

The IUPAC name of 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene (CID 169018613) is 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene.

What is the SMILES notation for 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

The canonical SMILES for 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene is CC1OC1Oc1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2cc(C(C)(C)C)cc3c2B4c2cc(-c4ccc(OC5OC5C)cc4)cc4c5ccccc5n-3c24)cc1.

What is the InChIKey of 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

The InChIKey is PPEJZPBELJUTMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41BN2O4/c1-28-50(56-28)58-35-18-13-30(14-19-35)32-17-22-44-39(23-32)38-10-8-11-41-48(38)55(44)46-27-34(52(3,4)5)26-45-47(46)53(41)42-25-33(31-15-20-36(21-16-31)59-51-29(2)57-51)24-40-37-9-6-7-12-43(37)54(45)49(40)42/h6-29,50-51H,1-5H3.

What are the key properties of 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene?

16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene has a molecular weight of 768.72 g/mol, XLogP of 9.90, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-4,23-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),7,9,11,14(31),15,17,20(25),21,23,26,28,30(32)-pentadecaene is sourced from PubChem (CID 169018613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).