22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene

C48H26B3N3 — CID 174025933

About 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene

22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene (PubChem CID 174025933) has the molecular formula C48H26B3N3 and a molecular weight of 677.19 g/mol. Its IUPAC name is 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene.

Molecular Properties

• Compound Name: 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene
• PubChem CID: 174025933
• Molecular Formula: C48H26B3N3
• Molecular Weight: 677.19 g/mol
• Exact Mass: 677.24
• IUPAC Name: 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene
• SMILES: c1ccc(B2c3ccc4c5c3N3c6c2ccc2c6B6c7c(ccc(c73)B5c3ccccc3-4)-n3c4ccccc4c4ccc(c6c43)N2c2ccccc2)cc1
• InChI: InChI=1S/C48H26B3N3/c1-3-11-27(12-4-1)49-34-21-19-31-29-15-7-9-17-33(29)50-36-23-26-40-44-48(36)54(46(34)41(31)50)47-35(49)22-25-39-43(47)51(44)42-38(52(39)28-13-5-2-6-14-28)24-20-32-30-16-8-10-18-37(30)53(40)45(32)42/h1-26H
• InChIKey: RURZWPLBCPMOSD-UHFFFAOYSA-N
• XLogP: 4.82
• TPSA: 11.41 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	677.19
LogP ≤ 5	4.82
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene?

The IUPAC name of 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene (CID 174025933) is 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene.

What is the SMILES notation for 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene?

The canonical SMILES for 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene is c1ccc(B2c3ccc4c5c3N3c6c2ccc2c6B6c7c(ccc(c73)B5c3ccccc3-4)-n3c4ccccc4c4ccc(c6c43)N2c2ccccc2)cc1.

What is the InChIKey of 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene?

The InChIKey is RURZWPLBCPMOSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H26B3N3/c1-3-11-27(12-4-1)49-34-21-19-31-29-15-7-9-17-33(29)50-36-23-26-40-44-48(36)54(46(34)41(31)50)47-35(49)22-25-39-43(47)51(44)42-38(52(39)28-13-5-2-6-14-28)24-20-32-30-16-8-10-18-37(30)53(40)45(32)42/h1-26H.

What are the key properties of 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene?

22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene has a molecular weight of 677.19 g/mol, XLogP of 4.82, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22,27-diphenyl-1,11,22-triaza-8,27,38-triboratridecacyclo[21.17.2.02,7.03,38.06,11.08,42.09,21.010,18.012,17.026,41.028,40.031,39.032,37]dotetraconta-2,4,6,9(21),10(18),12,14,16,19,23(42),24,26(41),28(40),29,31(39),32,34,36-octadecaene is sourced from PubChem (CID 174025933), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).