5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene

C48H28BN3 — CID 170519927

About 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene

5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene (PubChem CID 170519927) has the molecular formula C48H28BN3 and a molecular weight of 657.59 g/mol. Its IUPAC name is 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene.

Molecular Properties

• Compound Name: 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene
• PubChem CID: 170519927
• Molecular Formula: C48H28BN3
• Molecular Weight: 657.59 g/mol
• Exact Mass: 657.24
• IUPAC Name: 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene
• SMILES: c1ccc(-c2cc3c4c(c2)c2ccccc2n4-c2cccc4c2B3c2c3c(cc5c6ccccc6n-4c25)c2ccccc2n3-c2ccccc2)cc1
• InChI: InChI=1S/C48H28BN3/c1-3-14-29(15-4-1)30-26-35-32-18-8-11-22-40(32)51-42-24-13-25-43-44(42)49(38(27-30)46(35)51)45-47-36(28-37-34-20-9-12-23-41(34)52(43)48(37)45)33-19-7-10-21-39(33)50(47)31-16-5-2-6-17-31/h1-28H
• InChIKey: BSSCKARAJRYLEP-UHFFFAOYSA-N
• XLogP: 9.79
• TPSA: 14.79 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	657.59
LogP ≤ 5	9.79
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 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene?

The IUPAC name of 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene (CID 170519927) is 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene.

What is the SMILES notation for 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene?

The canonical SMILES for 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene is c1ccc(-c2cc3c4c(c2)c2ccccc2n4-c2cccc4c2B3c2c3c(cc5c6ccccc6n-4c25)c2ccccc2n3-c2ccccc2)cc1.

What is the InChIKey of 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene?

The InChIKey is BSSCKARAJRYLEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H28BN3/c1-3-14-29(15-4-1)30-26-35-32-18-8-11-22-40(32)51-42-24-13-25-43-44(42)49(38(27-30)46(35)51)45-47-36(28-37-34-20-9-12-23-41(34)52(43)48(37)45)33-19-7-10-21-39(33)50(47)31-16-5-2-6-17-31/h1-28H.

What are the key properties of 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene?

5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene has a molecular weight of 657.59 g/mol, XLogP of 9.79, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,36-diphenyl-14,20,36-triaza-2-boraundecacyclo[18.17.1.12,15.13,7.08,13.021,26.027,38.029,37.030,35.014,40.019,39]tetraconta-1(37),3,5,7(40),8,10,12,15(39),16,18,21,23,25,27(38),28,30,32,34-octadecaene is sourced from PubChem (CID 170519927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).