25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene

C84H68B2N2O3 — CID 177099420

About 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene

25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene (PubChem CID 177099420) has the molecular formula C84H68B2N2O3 and a molecular weight of 1175.10 g/mol. Its IUPAC name is 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene
• PubChem CID: 177099420
• Molecular Formula: C84H68B2N2O3
• Molecular Weight: 1175.10 g/mol
• Exact Mass: 1174.54
• IUPAC Name: 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene
• SMILES: CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4oc5ccccc5c4cc3B3c4cc5c6c(c4N(c4c(-c7ccccc7)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)Oc2ccccc2B6c2ccccc2O5)c(-c2ccccc2)c1
• InChI: InChI=1S/C84H68B2N2O3/c1-82(2,3)55-42-59(51-28-14-10-15-29-51)78(60(43-55)52-30-16-11-17-31-52)87-68-50-74-63(58-36-22-25-39-71(58)89-74)48-66(68)86-67-49-75-77-81(91-73-41-27-24-38-65(73)85(77)64-37-23-26-40-72(64)90-75)80(67)88(70-47-57(84(7,8)9)46-69(87)76(70)86)79-61(53-32-18-12-19-33-53)44-56(83(4,5)6)45-62(79)54-34-20-13-21-35-54/h10-50H,1-9H3
• InChIKey: DIMLPSKFQIWCFH-UHFFFAOYSA-N
• XLogP: 18.96
• TPSA: 38.08 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1175.10
LogP ≤ 5	18.96
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 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene?

The IUPAC name of 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene (CID 177099420) is 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene.

What is the SMILES notation for 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene?

The canonical SMILES for 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene is CC(C)(C)c1cc(-c2ccccc2)c(N2c3cc4oc5ccccc5c4cc3B3c4cc5c6c(c4N(c4c(-c7ccccc7)cc(C(C)(C)C)cc4-c4ccccc4)c4cc(C(C)(C)C)cc2c43)Oc2ccccc2B6c2ccccc2O5)c(-c2ccccc2)c1.

What is the InChIKey of 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene?

The InChIKey is DIMLPSKFQIWCFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C84H68B2N2O3/c1-82(2,3)55-42-59(51-28-14-10-15-29-51)78(60(43-55)52-30-16-11-17-31-52)87-68-50-74-63(58-36-22-25-39-71(58)89-74)48-66(68)86-67-49-75-77-81(91-73-41-27-24-38-65(73)85(77)64-37-23-26-40-72(64)90-75)80(67)88(70-47-57(84(7,8)9)46-69(87)76(70)86)79-61(53-32-18-12-19-33-53)44-56(83(4,5)6)45-62(79)54-34-20-13-21-35-54/h10-50H,1-9H3.

What are the key properties of 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene?

25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene has a molecular weight of 1175.10 g/mol, XLogP of 18.96, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-22,28-bis(4-tert-butyl-2,6-diphenylphenyl)-5,19,32-trioxa-22,28-diaza-1,12-diboraundecacyclo[21.18.1.14,12.02,21.06,11.013,18.027,42.029,41.031,39.033,38.020,43]tritetraconta-2,4(43),6,8,10,13,15,17,20,23,25,27(42),29,31(39),33,35,37,40-octadecaene is sourced from PubChem (CID 177099420), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).