7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene

C42H49BN2 — CID 166013447

About 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene

7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene (PubChem CID 166013447) has the molecular formula C42H49BN2 and a molecular weight of 592.68 g/mol. Its IUPAC name is 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene.

Molecular Properties

• Compound Name: 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene
• PubChem CID: 166013447
• Molecular Formula: C42H49BN2
• Molecular Weight: 592.68 g/mol
• Exact Mass: 592.40
• IUPAC Name: 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene
• SMILES: CC12c3cccc4c3N(c3cccc5c3B4c3cccc4c3N5C3(C)CCC5CCCCC5C43C)C1(C)CCC1CCCCC12
• InChI: InChI=1S/C42H49BN2/c1-39-24-22-26-12-5-7-14-28(26)41(39,3)30-16-9-18-32-37(30)44(39)34-20-11-21-35-36(34)43(32)33-19-10-17-31-38(33)45(35)40(2)25-23-27-13-6-8-15-29(27)42(31,40)4/h9-11,16-21,26-29H,5-8,12-15,22-25H2,1-4H3
• InChIKey: HVZJFDBIODOADW-UHFFFAOYSA-N
• XLogP: 8.37
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.68
LogP ≤ 5	8.37
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 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene?

The IUPAC name of 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene (CID 166013447) is 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene.

What is the SMILES notation for 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene?

The canonical SMILES for 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene is CC12c3cccc4c3N(c3cccc5c3B4c3cccc4c3N5C3(C)CCC5CCCCC5C43C)C1(C)CCC1CCCCC12.

What is the InChIKey of 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene?

The InChIKey is HVZJFDBIODOADW-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H49BN2/c1-39-24-22-26-12-5-7-14-28(26)41(39,3)30-16-9-18-32-37(30)44(39)34-20-11-21-35-36(34)43(32)33-19-10-17-31-38(33)45(35)40(2)25-23-27-13-6-8-15-29(27)42(31,40)4/h9-11,16-21,26-29H,5-8,12-15,22-25H2,1-4H3.

What are the key properties of 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene?

7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene has a molecular weight of 592.68 g/mol, XLogP of 8.37, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7,16,24,33-tetramethyl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.08,13.018,39.024,33.027,32.017,41.038,40]hentetraconta-2(41),3,5,18(39),19,21,34,36,38(40)-nonaene is sourced from PubChem (CID 166013447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).