9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene

C111H97B2N3O — CID 171745488

About 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene

9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene (PubChem CID 171745488) has the molecular formula C111H97B2N3O and a molecular weight of 1510.64 g/mol. Its IUPAC name is 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene.

Molecular Properties

• Compound Name: 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene
• PubChem CID: 171745488
• Molecular Formula: C111H97B2N3O
• Molecular Weight: 1510.64 g/mol
• Exact Mass: 1509.78
• IUPAC Name: 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)N(c1ccccc1-c1ccccc1)c1cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C111H97B2N3O/c1-106(2,3)72-52-56-93(83(60-72)69-36-21-17-22-37-69)115-95-62-74(108(7,8)9)50-54-88(95)112-90-66-91-97(116(94-57-53-73(107(4,5)6)61-84(94)70-38-23-18-24-39-70)100-63-76(110(13,14)15)65-102-105(100)113(91)89-55-51-75(109(10,11)12)64-101(89)117-102)67-96(90)114(92-49-32-28-40-77(92)68-34-19-16-20-35-68)98-58-71(59-99(115)104(98)112)78-44-33-45-82-81-43-27-31-48-87(81)111(103(78)82)85-46-29-25-41-79(85)80-42-26-30-47-86(80)111/h16-67H,1-15H3
• InChIKey: QXPZNMBTFJCLQP-UHFFFAOYSA-N
• XLogP: 25.67
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 7
• Heavy Atoms: 117
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1510.64
LogP ≤ 5	25.67
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 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene?

The IUPAC name of 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene (CID 171745488) is 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene.

What is the SMILES notation for 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene?

The canonical SMILES for 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene is CC(C)(C)c1ccc2c(c1)Oc1cc(C(C)(C)C)cc3c1B2c1cc2c(cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1)N(c1ccccc1-c1ccccc1)c1cc(-c3cccc4c3C3(c5ccccc5-c5ccccc53)c3ccccc3-4)cc3c1B2c1ccc(C(C)(C)C)cc1N3c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene?

The InChIKey is QXPZNMBTFJCLQP-UHFFFAOYSA-N. The full InChI is InChI=1S/C111H97B2N3O/c1-106(2,3)72-52-56-93(83(60-72)69-36-21-17-22-37-69)115-95-62-74(108(7,8)9)50-54-88(95)112-90-66-91-97(116(94-57-53-73(107(4,5)6)61-84(94)70-38-23-18-24-39-70)100-63-76(110(13,14)15)65-102-105(100)113(91)89-55-51-75(109(10,11)12)64-101(89)117-102)67-96(90)114(92-49-32-28-40-77(92)68-34-19-16-20-35-68)98-58-71(59-99(115)104(98)112)78-44-33-45-82-81-43-27-31-48-87(81)111(103(78)82)85-46-29-25-41-79(85)80-42-26-30-47-86(80)111/h16-67H,1-15H3.

What are the key properties of 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene?

9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene has a molecular weight of 1510.64 g/mol, XLogP of 25.67, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 9,15,31-tritert-butyl-18,28-bis(4-tert-butyl-2-phenylphenyl)-22-(2-phenylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12-oxa-18,22,28-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(11),7,9,13,15,17(36),20,23(35),24,26,29(34),30,32-pentadecaene is sourced from PubChem (CID 171745488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).