22-(4-tert-butyl-2,6-diphenylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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

C132H103B2N3O — CID 171745508

About 22-(4-tert-butyl-2,6-diphenylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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 171745508) has the molecular formula C132H103B2N3O and a molecular weight of 1776.97 g/mol. Its IUPAC name is 22-(4-tert-butyl-2,6-diphenylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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: 171745508
• Molecular Formula: C132H103B2N3O
• Molecular Weight: 1776.97 g/mol
• Exact Mass: 1775.88
• IUPAC Name: 22-(4-tert-butyl-2,6-diphenylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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: [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C21c2ccccc2-c2cccc(-c3cc4c5c(c3)N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3ccccc3B5c3cc5c(cc3O4)N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)cc4c3B5c3ccccc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c21
• InChI: InChI=1S/C132H103B2N3O/c1-127(2,3)85-66-67-113(100(75-85)80-40-16-13-17-41-80)136-115-65-37-35-63-110(115)134-112-78-111-116(79-120(112)138-121-71-84(70-119(136)125(121)134)91-53-39-55-99-97-51-27-33-61-108(97)132(123(91)99)105-58-30-24-48-94(105)95-49-25-31-59-106(95)132)137(126-101(81-42-18-14-19-43-81)76-88(130(10,11)12)77-102(126)82-44-20-15-21-45-82)118-69-83(68-117-124(118)133(111)109-62-34-36-64-114(109)135(117)89-73-86(128(4,5)6)72-87(74-89)129(7,8)9)90-52-38-54-98-96-50-26-32-60-107(96)131(122(90)98)103-56-28-22-46-92(103)93-47-23-29-57-104(93)131/h13-79H,1-12H3/i24D,25D,30D,31D,48D,49D,58D,59D
• InChIKey: SRVFNWKCOHMEBC-QIBVGJADSA-N
• XLogP: 30.39
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 138
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1776.97
LogP ≤ 5	30.39
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)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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 171745508) is 22-(4-tert-butyl-2,6-diphenylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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 [2H]c1c([2H])c([2H])c2c(c1[2H])-c1c([2H])c([2H])c([2H])c([2H])c1C21c2ccccc2-c2cccc(-c3cc4c5c(c3)N(c3ccc(C(C)(C)C)cc3-c3ccccc3)c3ccccc3B5c3cc5c(cc3O4)N(c3c(-c4ccccc4)cc(C(C)(C)C)cc3-c3ccccc3)c3cc(-c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)cc4c3B5c3ccccc3N4c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c21.

What is the InChIKey of 22-(4-tert-butyl-2,6-diphenylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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 SRVFNWKCOHMEBC-QIBVGJADSA-N. The full InChI is InChI=1S/C132H103B2N3O/c1-127(2,3)85-66-67-113(100(75-85)80-40-16-13-17-41-80)136-115-65-37-35-63-110(115)134-112-78-111-116(79-120(112)138-121-71-84(70-119(136)125(121)134)91-53-39-55-99-97-51-27-33-61-108(97)132(123(91)99)105-58-30-24-48-94(105)95-49-25-31-59-106(95)132)137(126-101(81-42-18-14-19-43-81)76-88(130(10,11)12)77-102(126)82-44-20-15-21-45-82)118-69-83(68-117-124(118)133(111)109-62-34-36-64-114(109)135(117)89-73-86(128(4,5)6)72-87(74-89)129(7,8)9)90-52-38-54-98-96-50-26-32-60-107(96)131(122(90)98)103-56-28-22-46-92(103)93-47-23-29-57-104(93)131/h13-79H,1-12H3/i24D,25D,30D,31D,48D,49D,58D,59D.

What are the key properties of 22-(4-tert-butyl-2,6-diphenylphenyl)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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 1776.97 g/mol, XLogP of 30.39, 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)-12-(4-tert-butyl-2-phenylphenyl)-28-(3,5-ditert-butylphenyl)-15-(1',2',3',4',5',6',7',8'-octadeuterio-9,9'-spirobi[fluorene]-1-yl)-25-(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 171745508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).