21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene

C41H41BN2 — CID 166014702

About 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene

21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene (PubChem CID 166014702) has the molecular formula C41H41BN2 and a molecular weight of 572.61 g/mol. Its IUPAC name is 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene.

Molecular Properties

• Compound Name: 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene
• PubChem CID: 166014702
• Molecular Formula: C41H41BN2
• Molecular Weight: 572.61 g/mol
• Exact Mass: 572.34
• IUPAC Name: 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene
• SMILES: Cc1cc2c3c(c1)C1(C)C4CCCCC4C4CCCCC4C1(C)N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12
• InChI: InChI=1S/C41H41BN2/c1-24-22-31-39-33(23-24)42-32-18-10-15-28-27-14-6-9-19-34(27)43(38(28)32)35-20-11-21-36(37(35)42)44(39)41(3)30-17-8-5-13-26(30)25-12-4-7-16-29(25)40(31,41)2/h6,9-11,14-15,18-23,25-26,29-30H,4-5,7-8,12-13,16-17H2,1-3H3
• InChIKey: PURZRHHDUZXNAN-UHFFFAOYSA-N
• XLogP: 8.03
• 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	8.03
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 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene?

The IUPAC name of 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene (CID 166014702) is 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene.

What is the SMILES notation for 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene?

The canonical SMILES for 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene is Cc1cc2c3c(c1)C1(C)C4CCCCC4C4CCCCC4C1(C)N3c1cccc3c1B2c1cccc2c4ccccc4n-3c12.

What is the InChIKey of 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene?

The InChIKey is PURZRHHDUZXNAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H41BN2/c1-24-22-31-39-33(23-24)42-32-18-10-15-28-27-14-6-9-19-34(27)43(38(28)32)35-20-11-21-36(37(35)42)44(39)41(3)30-17-8-5-13-26(30)25-12-4-7-16-29(25)40(31,41)2/h6,9-11,14-15,18-23,25-26,29-30H,4-5,7-8,12-13,16-17H2,1-3H3.

What are the key properties of 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene?

21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene has a molecular weight of 572.61 g/mol, XLogP of 8.03, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 21,34,37-trimethyl-14,20-diaza-2-boraundecacyclo[18.18.1.12,15.13,7.08,13.021,34.022,27.028,33.035,39.014,41.019,40]hentetraconta-1(38),3(41),4,6,8,10,12,15(40),16,18,35(39),36-dodecaene is sourced from PubChem (CID 166014702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).