11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene

C82H75B2N5 — CID 161393837

About 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene

11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene (PubChem CID 161393837) has the molecular formula C82H75B2N5 and a molecular weight of 1152.16 g/mol. Its IUPAC name is 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene.

Molecular Properties

• Compound Name: 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
• PubChem CID: 161393837
• Molecular Formula: C82H75B2N5
• Molecular Weight: 1152.16 g/mol
• Exact Mass: 1151.62
• IUPAC Name: 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene
• SMILES: CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c6cc7c(cc6n(-c6ccccc6)c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1
• InChI: InChI=1S/C82H75B2N5/c1-79(2,3)52-34-40-59(41-35-52)85-67-44-38-54(81(7,8)9)46-63(67)83-65-48-61-62-49-66-76(51-74(62)89(58-28-20-15-21-29-58)73(61)50-75(65)87(56-24-16-13-17-25-56)71-32-22-30-69(85)77(71)83)88(57-26-18-14-19-27-57)72-33-23-31-70-78(72)84(66)64-47-55(82(10,11)12)39-45-68(64)86(70)60-42-36-53(37-43-60)80(4,5)6/h13-51H,1-12H3
• InChIKey: IYQUUHAAGPOJHG-UHFFFAOYSA-N
• XLogP: 18.14
• TPSA: 17.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 89
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1152.16
LogP ≤ 5	18.14
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 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene?

The IUPAC name of 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene (CID 161393837) is 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene.

What is the SMILES notation for 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene?

The canonical SMILES for 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene is CC(C)(C)c1ccc(N2c3ccc(C(C)(C)C)cc3B3c4cc5c6cc7c(cc6n(-c6ccccc6)c5cc4N(c4ccccc4)c4cccc2c43)N(c2ccccc2)c2cccc3c2B7c2cc(C(C)(C)C)ccc2N3c2ccc(C(C)(C)C)cc2)cc1.

What is the InChIKey of 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene?

The InChIKey is IYQUUHAAGPOJHG-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H75B2N5/c1-79(2,3)52-34-40-59(41-35-52)85-67-44-38-54(81(7,8)9)46-63(67)83-65-48-61-62-49-66-76(51-74(62)89(58-28-20-15-21-29-58)73(61)50-75(65)87(56-24-16-13-17-25-56)71-32-22-30-69(85)77(71)83)88(57-26-18-14-19-27-57)72-33-23-31-70-78(72)84(66)64-47-55(82(10,11)12)39-45-68(64)86(70)60-42-36-53(37-43-60)80(4,5)6/h13-51H,1-12H3.

What are the key properties of 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene?

11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene has a molecular weight of 1152.16 g/mol, XLogP of 18.14, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 11,39-ditert-butyl-15,35-bis(4-tert-butylphenyl)-21,25,29-triphenyl-15,21,25,29,35-pentaza-1,8-diboraundecacyclo[28.11.1.18,16.02,28.04,26.05,24.07,22.09,14.034,42.036,41.020,43]tritetraconta-2,4(26),5(24),6,9(14),10,12,16(43),17,19,22,27,30,32,34(42),36(41),37,39-octadecaene is sourced from PubChem (CID 161393837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).