16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene

C41H41BN2 — CID 174125123

About 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene

16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene (PubChem CID 174125123) has the molecular formula C41H41BN2 and a molecular weight of 572.61 g/mol. Its IUPAC name is 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene.

Molecular Properties

• Compound Name: 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene
• PubChem CID: 174125123
• Molecular Formula: C41H41BN2
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.34
• IUPAC Name: 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene
• SMILES: CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3n1c3c(c4cccc-2c41)-c1ccccc1C3(C)C
• InChI: InChI=1S/C41H41BN2/c1-38(2,3)24-22-28-25-15-12-16-27-33-26-14-8-9-17-29(26)39(4,5)37(33)44(35(25)27)42-31-19-13-18-30-36(31)43(32(23-24)34(28)42)41(7)21-11-10-20-40(30,41)6/h8-9,12-19,22-23H,10-11,20-21H2,1-7H3
• InChIKey: LTNPPBAHJTVPMA-UHFFFAOYSA-N
• XLogP: 8.94
• TPSA: 8.17 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	572.61
LogP ≤ 5	8.94
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene?

The IUPAC name of 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene (CID 174125123) is 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene.

What is the SMILES notation for 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene?

The canonical SMILES for 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene is CC(C)(C)c1cc2c3c(c1)N1c4c(cccc4C4(C)CCCCC14C)B3n1c3c(c4cccc-2c41)-c1ccccc1C3(C)C.

What is the InChIKey of 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene?

The InChIKey is LTNPPBAHJTVPMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41BN2/c1-38(2,3)24-22-28-25-15-12-16-27-33-26-14-8-9-17-29(26)39(4,5)37(33)44(35(25)27)42-31-19-13-18-30-36(31)43(32(23-24)34(28)42)41(7)21-11-10-20-40(30,41)6/h8-9,12-19,22-23H,10-11,20-21H2,1-7H3.

What are the key properties of 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene?

16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene has a molecular weight of 572.61 g/mol, XLogP of 8.94, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 16-tert-butyl-7,12,31,31-tetramethyl-13,33-diaza-1-boradecacyclo[16.15.1.12,6.119,23.07,12.014,34.024,32.025,30.013,36.033,35]hexatriaconta-2(36),3,5,14,16,18(34),19,21,23(35),24(32),25,27,29-tridecaene is sourced from PubChem (CID 174125123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).