3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene

C46H28B2N4 — CID 168775749

About 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene

3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene (PubChem CID 168775749) has the molecular formula C46H28B2N4 and a molecular weight of 658.38 g/mol. Its IUPAC name is 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene.

Molecular Properties

• Compound Name: 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene
• PubChem CID: 168775749
• Molecular Formula: C46H28B2N4
• Molecular Weight: 658.38 g/mol
• Exact Mass: 658.25
• IUPAC Name: 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene
• SMILES: c1ccc(N2c3cccc4c3B(c3cc5c6c(c32)N(c2ccccc2)c2ccccc2B6n2ccc3cccc-5c32)n2ccc3cccc-4c32)cc1
• InChI: InChI=1S/C46H28B2N4/c1-3-14-31(15-4-1)51-39-22-8-7-21-37(39)47-42-36(35-20-10-13-30-24-26-49(47)44(30)35)28-38-45(46(42)51)52(32-16-5-2-6-17-32)40-23-11-18-33-34-19-9-12-29-25-27-50(43(29)34)48(38)41(33)40/h1-28H
• InChIKey: NROGWPOCKAHAHZ-UHFFFAOYSA-N
• XLogP: 8.43
• TPSA: 16.34 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 52
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	658.38
LogP ≤ 5	8.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene?

The IUPAC name of 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene (CID 168775749) is 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene.

What is the SMILES notation for 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene?

The canonical SMILES for 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene is c1ccc(N2c3cccc4c3B(c3cc5c6c(c32)N(c2ccccc2)c2ccccc2B6n2ccc3cccc-5c32)n2ccc3cccc-4c32)cc1.

What is the InChIKey of 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene?

The InChIKey is NROGWPOCKAHAHZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28B2N4/c1-3-14-31(15-4-1)51-39-22-8-7-21-37(39)47-42-36(35-20-10-13-30-24-26-49(47)44(30)35)28-38-45(46(42)51)52(32-16-5-2-6-17-32)40-23-11-18-33-34-19-9-12-29-25-27-50(43(29)34)48(38)41(33)40/h1-28H.

What are the key properties of 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene?

3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene has a molecular weight of 658.38 g/mol, XLogP of 8.43, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 3,36-diphenyl-3,16,28,36-tetraza-17,29-diboraundecacyclo[18.16.1.14,8.19,13.121,25.02,18.029,37.030,35.016,39.017,40.028,38]tetraconta-1,4,6,8(40),9,11,13(39),14,18,20(37),21,23,25(38),26,30,32,34-heptadecaene is sourced from PubChem (CID 168775749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).