25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

C89H71B2N3O — CID 171745511

About 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene

25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (PubChem CID 171745511) has the molecular formula C89H71B2N3O and a molecular weight of 1225.22 g/mol. Its IUPAC name is 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
• PubChem CID: 171745511
• Molecular Formula: C89H71B2N3O
• Molecular Weight: 1225.22 g/mol
• Exact Mass: 1224.61
• IUPAC Name: 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc(N3c4cc5c(cc4B4c6ccccc6N(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6cc(C(C)(C)C)cc3c64)B3c4ccccc4N(c4ccccc4)c4cc(-c6cccc7c6C(C)(C)c6ccccc6-7)cc(c43)O5)cc2)c([2H])c1[2H]
• InChI: InChI=1S/C89H71B2N3O/c1-87(2,3)61-50-68(58-30-15-10-16-31-58)86(69(51-61)59-32-17-11-18-33-59)94-76-43-26-24-41-72(76)90-73-54-74-81(55-77(73)93(79-52-62(88(4,5)6)53-80(94)84(79)90)64-46-44-57(45-47-64)56-28-13-9-14-29-56)95-82-49-60(65-37-27-38-67-66-36-21-22-39-70(66)89(7,8)83(65)67)48-78-85(82)91(74)71-40-23-25-42-75(71)92(78)63-34-19-12-20-35-63/h9-55H,1-8H3/i9D,13D,14D,28D,29D
• InChIKey: YKDRNRQYJNWXOM-ARHIAXFDSA-N
• XLogP: 19.74
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1225.22
LogP ≤ 5	19.74
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 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

The IUPAC name of 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene (CID 171745511) is 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene.

What is the SMILES notation for 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

The canonical SMILES for 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is [2H]c1c([2H])c([2H])c(-c2ccc(N3c4cc5c(cc4B4c6ccccc6N(c6c(-c7ccccc7)cc(C(C)(C)C)cc6-c6ccccc6)c6cc(C(C)(C)C)cc3c64)B3c4ccccc4N(c4ccccc4)c4cc(-c6cccc7c6C(C)(C)c6ccccc6-7)cc(c43)O5)cc2)c([2H])c1[2H].

What is the InChIKey of 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

The InChIKey is YKDRNRQYJNWXOM-ARHIAXFDSA-N. The full InChI is InChI=1S/C89H71B2N3O/c1-87(2,3)61-50-68(58-30-15-10-16-31-58)86(69(51-61)59-32-17-11-18-33-59)94-76-43-26-24-41-72(76)90-73-54-74-81(55-77(73)93(79-52-62(88(4,5)6)53-80(94)84(79)90)64-46-44-57(45-47-64)56-28-13-9-14-29-56)95-82-49-60(65-37-27-38-67-66-36-21-22-39-70(66)89(7,8)83(65)67)48-78-85(82)91(74)71-40-23-25-42-75(71)92(78)63-34-19-12-20-35-63/h9-55H,1-8H3/i9D,13D,14D,28D,29D.

What are the key properties of 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene?

25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene has a molecular weight of 1225.22 g/mol, XLogP of 19.74, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-28-(4-tert-butyl-2,6-diphenylphenyl)-15-(9,9-dimethylfluoren-1-yl)-22-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]-12-phenyl-18-oxa-12,22,28-triaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2,4(19),6,8,10,13(36),14,16,20,23(35),24,26,29,31,33-pentadecaene is sourced from PubChem (CID 171745511), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).