39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene

C48H37B2NO2 — CID 170937892

About 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene

39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene (PubChem CID 170937892) has the molecular formula C48H37B2NO2 and a molecular weight of 681.45 g/mol. Its IUPAC name is 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene.

Molecular Properties

• Compound Name: 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene
• PubChem CID: 170937892
• Molecular Formula: C48H37B2NO2
• Molecular Weight: 681.45 g/mol
• Exact Mass: 681.30
• IUPAC Name: 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene
• SMILES: CC(C)(C)c1cc(-c2c3c4c5c6c2Oc2ccccc2B6c2cc6ccccc6c6c7cccc(c7n-5c26)B4c2ccccc2O3)cc(C(C)(C)C)c1
• InChI: InChI=1S/C48H37B2NO2/c1-47(2,3)28-22-27(23-29(25-28)48(4,5)6)38-45-40-44-41-46(38)53-37-21-12-10-18-33(37)50(41)35-24-26-14-7-8-15-30(26)39-31-16-13-19-34(42(31)51(44)43(35)39)49(40)32-17-9-11-20-36(32)52-45/h7-25H,1-6H3
• InChIKey: CSIWAJQSZJUKFK-UHFFFAOYSA-N
• XLogP: 8.07
• TPSA: 23.39 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	681.45
LogP ≤ 5	8.07
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 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene?

The IUPAC name of 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene (CID 170937892) is 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene.

What is the SMILES notation for 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene?

The canonical SMILES for 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene is CC(C)(C)c1cc(-c2c3c4c5c6c2Oc2ccccc2B6c2cc6ccccc6c6c7cccc(c7n-5c26)B4c2ccccc2O3)cc(C(C)(C)C)c1.

What is the InChIKey of 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene?

The InChIKey is CSIWAJQSZJUKFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H37B2NO2/c1-47(2,3)28-22-27(23-29(25-28)48(4,5)6)38-45-40-44-41-46(38)53-37-21-12-10-18-33(37)50(41)35-24-26-14-7-8-15-30(26)39-31-16-13-19-34(42(31)51(44)43(35)39)49(40)32-17-9-11-20-36(32)52-45/h7-25H,1-6H3.

What are the key properties of 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene?

39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene has a molecular weight of 681.45 g/mol, XLogP of 8.07, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 39-(3,5-ditert-butylphenyl)-2,34-dioxa-20-aza-9,27-diboraundecacyclo[33.3.1.03,8.09,38.010,19.012,17.018,22.020,37.021,26.027,36.028,33]nonatriaconta-1(38),3,5,7,10,12,14,16,18,21(26),22,24,28,30,32,35(39),36-heptadecaene is sourced from PubChem (CID 170937892), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).