7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene

C48H25B2N3S2 — CID 174102374

About 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene

7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene (PubChem CID 174102374) has the molecular formula C48H25B2N3S2 and a molecular weight of 729.51 g/mol. Its IUPAC name is 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene.

Molecular Properties

• Compound Name: 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene
• PubChem CID: 174102374
• Molecular Formula: C48H25B2N3S2
• Molecular Weight: 729.51 g/mol
• Exact Mass: 729.17
• IUPAC Name: 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene
• SMILES: c1ccc(N2c3ccccc3B3c4c2cc2c5c4-n4c6c3cccc6c3c6sc7ccccc7c6cc(c34)B5c3cccc4c3N2c2ccccc2S4)cc1
• InChI: InChI=1S/C48H25B2N3S2/c1-2-12-26(13-3-1)51-34-19-6-5-16-30(34)49-31-17-10-15-28-41-46-33(24-29-27-14-4-8-21-38(27)55-48(29)41)50-32-18-11-23-40-45(32)52(35-20-7-9-22-39(35)54-40)37-25-36(51)42(49)47(43(37)50)53(46)44(28)31/h1-25H
• InChIKey: UCSPQCYACRMTIA-UHFFFAOYSA-N
• XLogP: 8.84
• TPSA: 11.41 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 1
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	729.51
LogP ≤ 5	8.84
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene?

The IUPAC name of 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene (CID 174102374) is 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene.

What is the SMILES notation for 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene?

The canonical SMILES for 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene is c1ccc(N2c3ccccc3B3c4c2cc2c5c4-n4c6c3cccc6c3c6sc7ccccc7c6cc(c34)B5c3cccc4c3N2c2ccccc2S4)cc1.

What is the InChIKey of 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene?

The InChIKey is UCSPQCYACRMTIA-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H25B2N3S2/c1-2-12-26(13-3-1)51-34-19-6-5-16-30(34)49-31-17-10-15-28-41-46-33(24-29-27-14-4-8-21-38(27)55-48(29)41)50-32-18-11-23-40-45(32)52(35-20-7-9-22-39(35)54-40)37-25-36(51)42(49)47(43(37)50)53(46)44(28)31/h1-25H.

What are the key properties of 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene?

7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene has a molecular weight of 729.51 g/mol, XLogP of 8.84, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 7-phenyl-25,41-dithia-1,7,21-triaza-14,35-diboratetradecacyclo[34.11.1.12,6.03,35.04,21.05,14.08,13.015,20.019,23.022,34.024,32.026,31.040,48.042,47]nonatetraconta-2,4,6(49),8,10,12,15(20),16,18,22,24(32),26,28,30,33,36(48),37,39,42,44,46-henicosaene is sourced from PubChem (CID 174102374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).