7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene

C56H31B2NO — CID 176875563

About 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene

7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene (PubChem CID 176875563) has the molecular formula C56H31B2NO and a molecular weight of 755.49 g/mol. Its IUPAC name is 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene.

Molecular Properties

• Compound Name: 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene
• PubChem CID: 176875563
• Molecular Formula: C56H31B2NO
• Molecular Weight: 755.49 g/mol
• Exact Mass: 755.26
• IUPAC Name: 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene
• SMILES: c1cc2c3c(c1)B(c1cccc4c5ccccc5c5ccccc5c14)c1c(oc4ccccc14)N3c1cccc3c1B2c1ccc2c4ccccc4c4ccccc4c2c1-3
• InChI: InChI=1S/C56H31B2NO/c1-3-16-35-32(14-1)34-17-5-7-20-38(34)50-39(35)23-11-25-44(50)58-47-27-13-26-46-55(47)59(56-54(58)42-22-9-10-29-49(42)60-56)48-28-12-24-43-52-45(57(46)53(43)48)31-30-41-37-19-4-2-15-33(37)36-18-6-8-21-40(36)51(41)52/h1-31H
• InChIKey: YVRAHZWUEKBUNF-UHFFFAOYSA-N
• XLogP: 10.46
• TPSA: 16.38 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	755.49
LogP ≤ 5	10.46
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-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene?

The IUPAC name of 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene (CID 176875563) is 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene.

What is the SMILES notation for 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene?

The canonical SMILES for 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene is c1cc2c3c(c1)B(c1cccc4c5ccccc5c5ccccc5c14)c1c(oc4ccccc14)N3c1cccc3c1B2c1ccc2c4ccccc4c4ccccc4c2c1-3.

What is the InChIKey of 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene?

The InChIKey is YVRAHZWUEKBUNF-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31B2NO/c1-3-16-35-32(14-1)34-17-5-7-20-38(34)50-39(35)23-11-25-44(50)58-47-27-13-26-46-55(47)59(56-54(58)42-22-9-10-29-49(42)60-56)48-28-12-24-43-52-45(57(46)53(43)48)31-30-41-37-19-4-2-15-33(37)36-18-6-8-21-40(36)51(41)52/h1-31H.

What are the key properties of 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene?

7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene has a molecular weight of 755.49 g/mol, XLogP of 10.46, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 7-triphenylen-1-yl-15-oxa-17-aza-1,7-diboraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2,4,6(42),8(16),9,11,13,18,20,22(41),23(40),24(37),25,27,29,31,33,35,38-nonadecaene is sourced from PubChem (CID 176875563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).