28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene

C69H65BN2OS — CID 174128686

About 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene

28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene (PubChem CID 174128686) has the molecular formula C69H65BN2OS and a molecular weight of 981.17 g/mol. Its IUPAC name is 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene.

Molecular Properties

• Compound Name: 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene
• PubChem CID: 174128686
• Molecular Formula: C69H65BN2OS
• Molecular Weight: 981.17 g/mol
• Exact Mass: 980.49
• IUPAC Name: 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(c(c43)-c3ccc4sc7ccccc7c4c32)-c2ccccc2C5(C)C)C(C)(C)CCC6(C)C)cc1
• InChI: InChI=1S/C69H65BN2OS/c1-65(2,3)41-26-29-43(30-27-41)72-62-46(31-33-57-59(62)45-23-17-19-25-56(45)74-57)60-58-44-22-16-18-24-49(44)69(11,12)52(58)38-54-61(60)70(72)64-63(48-37-50-51(39-55(48)73-64)68(9,10)35-34-67(50,7)8)71(54)53-32-28-42(66(4,5)6)36-47(53)40-20-14-13-15-21-40/h13-33,36-39H,34-35H2,1-12H3
• InChIKey: RVGHBTZQGABLBN-UHFFFAOYSA-N
• XLogP: 18.43
• TPSA: 19.62 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	981.17
LogP ≤ 5	18.43
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 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene?

The IUPAC name of 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene (CID 174128686) is 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene.

What is the SMILES notation for 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene?

The canonical SMILES for 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene is CC(C)(C)c1ccc(N2B3c4oc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc5c(c(c43)-c3ccc4sc7ccccc7c4c32)-c2ccccc2C5(C)C)C(C)(C)CCC6(C)C)cc1.

What is the InChIKey of 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene?

The InChIKey is RVGHBTZQGABLBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C69H65BN2OS/c1-65(2,3)41-26-29-43(30-27-41)72-62-46(31-33-57-59(62)45-23-17-19-25-56(45)74-57)60-58-44-22-16-18-24-49(44)69(11,12)52(58)38-54-61(60)70(72)64-63(48-37-50-51(39-55(48)73-64)68(9,10)35-34-67(50,7)8)71(54)53-32-28-42(66(4,5)6)36-47(53)40-20-14-13-15-21-40/h13-33,36-39H,34-35H2,1-12H3.

What are the key properties of 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene?

28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene has a molecular weight of 981.17 g/mol, XLogP of 18.43, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 28-(4-tert-butylphenyl)-13-(4-tert-butyl-2-phenylphenyl)-9,9,18,18,21,21-hexamethyl-25-oxa-37-thia-13,28-diaza-27-boraundecacyclo[25.14.1.02,10.03,8.012,42.014,26.015,24.017,22.029,41.030,38.031,36]dotetraconta-1,3,5,7,10,12(42),14(26),15,17(22),23,29(41),30(38),31,33,35,39-hexadecaene is sourced from PubChem (CID 174128686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).