22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene

C109H85B2N3O — CID 171745176

About 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene

22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene (PubChem CID 171745176) has the molecular formula C109H85B2N3O and a molecular weight of 1474.52 g/mol. Its IUPAC name is 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 171745176
• Molecular Formula: C109H85B2N3O
• Molecular Weight: 1474.52 g/mol
• Exact Mass: 1473.69
• IUPAC Name: 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene
• SMILES: CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(-c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)cc(c32)O5)cc(C(C)(C)C)c1
• InChI: InChI=1S/C109H85B2N3O/c1-106(2,3)74-57-71(58-75(63-74)107(4,5)6)72-59-97-103-98(60-72)114(105-84(69-37-16-11-17-38-69)64-76(108(7,8)9)65-85(105)70-39-18-12-19-40-70)96-67-100-92(66-91(96)110(103)90-53-30-33-56-95(90)113(97)93-54-31-25-43-78(93)68-35-14-10-15-36-68)111-89-52-29-32-55-94(89)112(77-41-20-13-21-42-77)99-61-73(62-101(115-100)104(99)111)79-47-34-48-83-82-46-24-28-51-88(82)109(102(79)83)86-49-26-22-44-80(86)81-45-23-27-50-87(81)109/h10-67H,1-9H3
• InChIKey: FRLRCFVTTMHBJT-UHFFFAOYSA-N
• XLogP: 24.75
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 115
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1474.52
LogP ≤ 5	24.75
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 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene (CID 171745176) is 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1cc(-c2cc3c4c(c2)N(c2c(-c5ccccc5)cc(C(C)(C)C)cc2-c2ccccc2)c2cc5c(cc2B4c2ccccc2N3c2ccccc2-c2ccccc2)B2c3ccccc3N(c3ccccc3)c3cc(-c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)cc(c32)O5)cc(C(C)(C)C)c1.

What is the InChIKey of 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is FRLRCFVTTMHBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C109H85B2N3O/c1-106(2,3)74-57-71(58-75(63-74)107(4,5)6)72-59-97-103-98(60-72)114(105-84(69-37-16-11-17-38-69)64-76(108(7,8)9)65-85(105)70-39-18-12-19-40-70)96-67-100-92(66-91(96)110(103)90-53-30-33-56-95(90)113(97)93-54-31-25-43-78(93)68-35-14-10-15-36-68)111-89-52-29-32-55-94(89)112(77-41-20-13-21-42-77)99-61-73(62-101(115-100)104(99)111)79-47-34-48-83-82-46-24-28-51-88(82)109(102(79)83)86-49-26-22-44-80(86)81-45-23-27-50-87(81)109/h10-67H,1-9H3.

What are the key properties of 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene?

22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1474.52 g/mol, XLogP of 24.75, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-tert-butyl-2,6-diphenylphenyl)-25-(3,5-ditert-butylphenyl)-12-phenyl-28-(2-phenylphenyl)-15-(9,9'-spirobi[fluorene]-1-yl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 171745176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).