5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene

C78H60B2N4Se — CID 169298360

About 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene

5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene (PubChem CID 169298360) has the molecular formula C78H60B2N4Se and a molecular weight of 1153.95 g/mol. Its IUPAC name is 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene.

Molecular Properties

• Compound Name: 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
• PubChem CID: 169298360
• Molecular Formula: C78H60B2N4Se
• Molecular Weight: 1153.95 g/mol
• Exact Mass: 1154.42
• IUPAC Name: 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3ccc4c5c3N(c3cc(-c6ccccc6)cc(c31)N2c1ccccc1)c1c(-c2ccccc2)[se]c(-c2ccccc2)c1N5c1cc(-c2ccccc2)cc2c1B4c1ccc(C(C)(C)C)cc1N2c1ccccc1
• InChI: InChI=1S/C78H60B2N4Se/c1-77(2,3)55-38-42-63-62(47-55)80-61-41-40-60-71-72(61)84(68-46-53(49-25-13-7-14-26-49)43-65(70(68)80)81(63)57-33-21-11-22-34-57)74-73(75(51-29-17-9-18-30-51)85-76(74)52-31-19-10-20-32-52)83(71)67-45-54(50-27-15-8-16-28-50)44-66-69(67)79(60)59-39-37-56(78(4,5)6)48-64(59)82(66)58-35-23-12-24-36-58/h7-48H,1-6H3
• InChIKey: QUEGGJQTOGAYOL-UHFFFAOYSA-N
• XLogP: 16.49
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 6
• Heavy Atoms: 85
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1153.95
LogP ≤ 5	16.49
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 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

The IUPAC name of 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene (CID 169298360) is 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene.

What is the SMILES notation for 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

The canonical SMILES for 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene is CC(C)(C)c1ccc2c(c1)B1c3ccc4c5c3N(c3cc(-c6ccccc6)cc(c31)N2c1ccccc1)c1c(-c2ccccc2)[se]c(-c2ccccc2)c1N5c1cc(-c2ccccc2)cc2c1B4c1ccc(C(C)(C)C)cc1N2c1ccccc1.

What is the InChIKey of 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

The InChIKey is QUEGGJQTOGAYOL-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H60B2N4Se/c1-77(2,3)55-38-42-63-62(47-55)80-61-41-40-60-71-72(61)84(68-46-53(49-25-13-7-14-26-49)43-65(70(68)80)81(63)57-33-21-11-22-34-57)74-73(75(51-29-17-9-18-30-51)85-76(74)52-31-19-10-20-32-52)83(71)67-45-54(50-27-15-8-16-28-50)44-66-69(67)79(60)59-39-37-56(78(4,5)6)48-64(59)82(66)58-35-23-12-24-36-58/h7-48H,1-6H3.

What are the key properties of 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene?

5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene has a molecular weight of 1153.95 g/mol, XLogP of 16.49, 6 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,30-ditert-butyl-9,12,17,19,24,27-hexakis-phenyl-18-selena-9,15,21,27-tetraza-2,34-diboraundecacyclo[19.16.2.12,10.122,26.03,8.015,38.016,20.028,33.035,39.014,41.034,40]hentetraconta-1(38),3(8),4,6,10(41),11,13,16,19,22,24,26(40),28(33),29,31,35(39),36-heptadecaene is sourced from PubChem (CID 169298360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).