20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene

C52H29BN2 — CID 162480636

About 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene

20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene (PubChem CID 162480636) has the molecular formula C52H29BN2 and a molecular weight of 692.63 g/mol. Its IUPAC name is 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene.

Molecular Properties

• Compound Name: 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
• PubChem CID: 162480636
• Molecular Formula: C52H29BN2
• Molecular Weight: 692.63 g/mol
• Exact Mass: 692.24
• IUPAC Name: 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene
• SMILES: c1ccc2cc3c(cc2c1)c1cccc2c1n3-c1cc(-c3cc4ccccc4c4ccccc34)cc3c1B2c1cccc2c4cc5ccccc5cc4n-3c12
• InChI: InChI=1S/C52H29BN2/c1-3-13-32-26-46-42(23-30(32)11-1)39-19-9-21-44-51(39)54(46)48-28-35(41-25-34-15-5-6-16-36(34)37-17-7-8-18-38(37)41)29-49-50(48)53(44)45-22-10-20-40-43-24-31-12-2-4-14-33(31)27-47(43)55(49)52(40)45/h1-29H
• InChIKey: QPQWMXPVSNAARK-UHFFFAOYSA-N
• XLogP: 11.30
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	692.63
LogP ≤ 5	11.30
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 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

The IUPAC name of 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene (CID 162480636) is 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene.

What is the SMILES notation for 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

The canonical SMILES for 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene is c1ccc2cc3c(cc2c1)c1cccc2c1n3-c1cc(-c3cc4ccccc4c4ccccc34)cc3c1B2c1cccc2c4cc5ccccc5cc4n-3c12.

What is the InChIKey of 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

The InChIKey is QPQWMXPVSNAARK-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H29BN2/c1-3-13-32-26-46-42(23-30(32)11-1)39-19-9-21-44-51(39)54(46)48-28-35(41-25-34-15-5-6-16-36(34)37-17-7-8-18-38(37)41)29-49-50(48)53(44)45-22-10-20-40-43-24-31-12-2-4-14-33(31)27-47(43)55(49)52(40)45/h1-29H.

What are the key properties of 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene?

20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene has a molecular weight of 692.63 g/mol, XLogP of 11.30, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 20-phenanthren-9-yl-17,23-diaza-1-boraundecacyclo[20.16.1.12,6.123,34.07,16.09,14.018,39.024,33.026,31.017,41.038,40]hentetraconta-2(41),3,5,7,9,11,13,15,18,20,22(39),24,26,28,30,32,34,36,38(40)-nonadecaene is sourced from PubChem (CID 162480636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).