16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene

C56H61BN2 — CID 174113261

About 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene

16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene (PubChem CID 174113261) has the molecular formula C56H61BN2 and a molecular weight of 772.93 g/mol. Its IUPAC name is 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene.

Molecular Properties

• Compound Name: 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene
• PubChem CID: 174113261
• Molecular Formula: C56H61BN2
• Molecular Weight: 772.93 g/mol
• Exact Mass: 772.49
• IUPAC Name: 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene
• SMILES: CCCCCc1cc2c3c4c1c1c5ccccc5ccc1n4-c1cc4c(cc1B3N(c1ccc(C)cc1)c1cc3c(cc1-2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C
• InChI: InChI=1S/C56H61BN2/c1-11-12-13-17-36-29-40-39-30-41-43(55(7,8)27-25-53(41,3)4)32-47(39)59(37-22-19-34(2)20-23-37)57-45-31-42-44(56(9,10)28-26-54(42,5)6)33-48(45)58-46-24-21-35-16-14-15-18-38(35)50(46)49(36)52(58)51(40)57/h14-16,18-24,29-33H,11-13,17,25-28H2,1-10H3
• InChIKey: OFPJAIOCUMYHMP-UHFFFAOYSA-N
• XLogP: 13.91
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 5
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	772.93
LogP ≤ 5	13.91
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

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 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene?

The IUPAC name of 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene (CID 174113261) is 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene.

What is the SMILES notation for 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene?

The canonical SMILES for 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene is CCCCCc1cc2c3c4c1c1c5ccccc5ccc1n4-c1cc4c(cc1B3N(c1ccc(C)cc1)c1cc3c(cc1-2)C(C)(C)CCC3(C)C)C(C)(C)CCC4(C)C.

What is the InChIKey of 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene?

The InChIKey is OFPJAIOCUMYHMP-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H61BN2/c1-11-12-13-17-36-29-40-39-30-41-43(55(7,8)27-25-53(41,3)4)32-47(39)59(37-22-19-34(2)20-23-37)57-45-31-42-44(56(9,10)28-26-54(42,5)6)33-48(45)58-46-24-21-35-16-14-15-18-38(35)50(46)49(36)52(58)51(40)57/h14-16,18-24,29-33H,11-13,17,25-28H2,1-10H3.

What are the key properties of 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene?

16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene has a molecular weight of 772.93 g/mol, XLogP of 13.91, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16,16,19,19,28,28,31,31-octamethyl-24-(4-methylphenyl)-37-pentyl-12,24-diaza-23-boradecacyclo[21.14.2.02,11.03,8.012,38.013,22.015,20.025,34.027,32.035,39]nonatriaconta-1(38),2(11),3,5,7,9,13,15(20),21,25,27(32),33,35(39),36-tetradecaene is sourced from PubChem (CID 174113261), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).