7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene

C44H25B2NO — CID 176876055

About 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene

7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene (PubChem CID 176876055) has the molecular formula C44H25B2NO and a molecular weight of 605.31 g/mol. Its IUPAC name is 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene.

Molecular Properties

• Compound Name: 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene
• PubChem CID: 176876055
• Molecular Formula: C44H25B2NO
• Molecular Weight: 605.31 g/mol
• Exact Mass: 605.21
• IUPAC Name: 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene
• SMILES: c1ccc(B2c3cccc4c3N(c3cccc5c3B4c3c-5ccc4c5ccccc5c5ccccc5c34)c3oc4ccccc4c32)cc1
• InChI: InChI=1S/C44H25B2NO/c1-2-12-26(13-3-1)45-35-20-11-21-36-43(35)47(44-42(45)34-18-8-9-23-38(34)48-44)37-22-10-19-32-33-25-24-31-29-16-5-4-14-27(29)28-15-6-7-17-30(28)39(31)41(33)46(36)40(32)37/h1-25H
• InChIKey: MLAMZTVLIAJWFU-UHFFFAOYSA-N
• XLogP: 7.00
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	605.31
LogP ≤ 5	7.00
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene?

The IUPAC name of 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene (CID 176876055) is 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene.

What is the SMILES notation for 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene?

The canonical SMILES for 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene is c1ccc(B2c3cccc4c3N(c3cccc5c3B4c3c-5ccc4c5ccccc5c5ccccc5c34)c3oc4ccccc4c32)cc1.

What is the InChIKey of 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene?

The InChIKey is MLAMZTVLIAJWFU-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25B2NO/c1-2-12-26(13-3-1)45-35-20-11-21-36-43(35)47(44-42(45)34-18-8-9-23-38(34)48-44)37-22-10-19-32-33-25-24-31-29-16-5-4-14-27(29)28-15-6-7-17-30(28)39(31)41(33)46(36)40(32)37/h1-25H.

What are the key properties of 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene?

7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene has a molecular weight of 605.31 g/mol, XLogP of 7.00, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.026,39.027,32.033,38.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24,26(39),27,29,31,33,35,37-nonadecaene is sourced from PubChem (CID 176876055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).