14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene

C46H25BN10 — CID 155642712

About 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene

14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene (PubChem CID 155642712) has the molecular formula C46H25BN10 and a molecular weight of 728.59 g/mol. Its IUPAC name is 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene.

Molecular Properties

• Compound Name: 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene
• PubChem CID: 155642712
• Molecular Formula: C46H25BN10
• Molecular Weight: 728.59 g/mol
• Exact Mass: 728.24
• IUPAC Name: 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene
• SMILES: c1ccc(-n2c3cccnc3c3c4nccc5c4n(c32)-c2cc(-c3ncccn3)cc3c2B5c2ccnc4c5c6ncccc6n(-c6ccccc6)c5n-3c24)cc1
• InChI: InChI=1S/C46H25BN10/c1-3-10-27(11-4-1)54-31-14-7-18-48-38(31)35-40-42-29(16-22-50-40)47-30-17-23-51-41-36-39-32(15-8-19-49-39)55(28-12-5-2-6-13-28)46(36)57(43(30)41)34-25-26(44-52-20-9-21-53-44)24-33(37(34)47)56(42)45(35)54/h1-25H
• InChIKey: FPFJBVQWHGJDQS-UHFFFAOYSA-N
• XLogP: 6.95
• TPSA: 97.06 Ų
• H-Bond Acceptors: 10
• Rotatable Bonds: 3
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	728.59
LogP ≤ 5	6.95
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	10

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene?

The IUPAC name of 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene (CID 155642712) is 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene.

What is the SMILES notation for 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene?

The canonical SMILES for 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene is c1ccc(-n2c3cccnc3c3c4nccc5c4n(c32)-c2cc(-c3ncccn3)cc3c2B5c2ccnc4c5c6ncccc6n(-c6ccccc6)c5n-3c24)cc1.

What is the InChIKey of 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene?

The InChIKey is FPFJBVQWHGJDQS-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H25BN10/c1-3-10-27(11-4-1)54-31-14-7-18-48-38(31)35-40-42-29(16-22-50-40)47-30-17-23-51-41-36-39-32(15-8-19-49-39)55(28-12-5-2-6-13-28)46(36)57(43(30)41)34-25-26(44-52-20-9-21-53-44)24-33(37(34)47)56(42)45(35)54/h1-25H.

What are the key properties of 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene?

14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene has a molecular weight of 728.59 g/mol, XLogP of 6.95, 3 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 14,24-diphenyl-19-pyrimidin-2-yl-5,9,14,16,22,24,29,33-octaza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2(39),3,5,7(15),8(13),9,11,17,19,21(37),23(31),25(30),26,28,32,34,36(38)-heptadecaene is sourced from PubChem (CID 155642712), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).