30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene

C39H25BN2O — CID 174078219

About 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene

30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene (PubChem CID 174078219) has the molecular formula C39H25BN2O and a molecular weight of 548.45 g/mol. Its IUPAC name is 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene.

Molecular Properties

• Compound Name: 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene
• PubChem CID: 174078219
• Molecular Formula: C39H25BN2O
• Molecular Weight: 548.45 g/mol
• Exact Mass: 548.21
• IUPAC Name: 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene
• SMILES: CC1(C)c2ccccc2-c2c1c1cccc3c1n2B1c2cccc4c2N(c2ccccc2O4)c2c1c-3cc1ccccc21
• InChI: InChI=1S/C39H25BN2O/c1-39(2)28-16-6-5-13-25(28)36-33(39)26-15-9-14-24-27-21-22-11-3-4-12-23(22)37-34(27)40(42(36)35(24)26)29-17-10-20-32-38(29)41(37)30-18-7-8-19-31(30)43-32/h3-21H,1-2H3
• InChIKey: NKWZEKRKODAOSY-UHFFFAOYSA-N
• XLogP: 8.62
• TPSA: 17.40 Ų
• H-Bond Acceptors: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	548.45
LogP ≤ 5	8.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene?

The IUPAC name of 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene (CID 174078219) is 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene.

What is the SMILES notation for 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene?

The canonical SMILES for 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene is CC1(C)c2ccccc2-c2c1c1cccc3c1n2B1c2cccc4c2N(c2ccccc2O4)c2c1c-3cc1ccccc21.

What is the InChIKey of 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene?

The InChIKey is NKWZEKRKODAOSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H25BN2O/c1-39(2)28-16-6-5-13-25(28)36-33(39)26-15-9-14-24-27-21-22-11-3-4-12-23(22)37-34(27)40(42(36)35(24)26)29-17-10-20-32-38(29)41(37)30-18-7-8-19-31(30)43-32/h3-21H,1-2H3.

What are the key properties of 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene?

30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene has a molecular weight of 548.45 g/mol, XLogP of 8.62, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 30,30-dimethyl-7-oxa-14,38-diaza-1-boraundecacyclo[21.15.1.12,6.124,28.08,13.015,39.016,21.029,37.031,36.014,41.038,40]hentetraconta-2(41),3,5,8,10,12,15(39),16,18,20,22,24,26,28(40),29(37),31,33,35-octadecaene is sourced from PubChem (CID 174078219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).