7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene

C56H31BN2O — CID 176876124

About 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene

7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene (PubChem CID 176876124) has the molecular formula C56H31BN2O and a molecular weight of 758.69 g/mol. Its IUPAC name is 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene.

Molecular Properties

• Compound Name: 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene
• PubChem CID: 176876124
• Molecular Formula: C56H31BN2O
• Molecular Weight: 758.69 g/mol
• Exact Mass: 758.25
• IUPAC Name: 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene
• SMILES: c1cc2c3c(c1)-n1c4ccc5c6ccccc6c6ccccc6c5c4c4cccc(c41)B3c1oc3ccccc3c1N2c1cccc2c3ccccc3c3ccccc3c12
• InChI: InChI=1S/C56H31BN2O/c1-3-16-35-32(14-1)34-17-5-7-20-38(34)50-39(35)23-12-26-45(50)59-48-28-13-27-47-53(48)57(56-55(59)42-22-9-10-29-49(42)60-56)44-25-11-24-43-52-46(58(47)54(43)44)31-30-41-37-19-4-2-15-33(37)36-18-6-8-21-40(36)51(41)52/h1-31H
• InChIKey: OSMPULBGZXPRDQ-UHFFFAOYSA-N
• XLogP: 13.06
• TPSA: 21.31 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	758.69
LogP ≤ 5	13.06
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

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-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene?

The IUPAC name of 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene (CID 176876124) is 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene.

What is the SMILES notation for 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene?

The canonical SMILES for 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene is c1cc2c3c(c1)-n1c4ccc5c6ccccc6c6ccccc6c5c4c4cccc(c41)B3c1oc3ccccc3c1N2c1cccc2c3ccccc3c3ccccc3c12.

What is the InChIKey of 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene?

The InChIKey is OSMPULBGZXPRDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H31BN2O/c1-3-16-35-32(14-1)34-17-5-7-20-38(34)50-39(35)23-12-26-45(50)59-48-28-13-27-47-53(48)57(56-55(59)42-22-9-10-29-49(42)60-56)44-25-11-24-43-52-46(58(47)54(43)44)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-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene?

7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene has a molecular weight of 758.69 g/mol, XLogP of 13.06, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 7-triphenylen-1-yl-15-oxa-1,7-diaza-17-boraundecacyclo[20.18.1.12,6.08,16.09,14.018,41.023,40.024,37.025,30.031,36.017,42]dotetraconta-2(42),3,5,8(16),9,11,13,18(41),19,21,23(40),24(37),25,27,29,31,33,35,38-nonadecaene is sourced from PubChem (CID 176876124), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).