12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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

C146H107B2N3O — CID 171745528

About 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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

12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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 171745528) has the molecular formula C146H107B2N3O and a molecular weight of 1941.11 g/mol. Its IUPAC name is 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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: 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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: 171745528
• Molecular Formula: C146H107B2N3O
• Molecular Weight: 1941.11 g/mol
• Exact Mass: 1939.86
• IUPAC Name: 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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(-c2ccccc2)c(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc2c43)N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c3cccc4c3C3(c6ccccc6-c6ccccc63)c3ccccc3-4)cc3c2B5c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C146H107B2N3O/c1-142(2,3)98-82-111(90-46-16-10-17-47-90)139(112(83-98)91-48-18-11-19-49-91)149-127-76-42-40-74-123(127)147-125-88-126-133(89-129(125)151(141-115(94-54-24-14-25-55-94)86-100(144(7,8)9)87-116(141)95-56-26-15-27-57-95)131-79-96(78-130(149)137(131)147)101-64-44-66-109-107-62-32-38-72-121(107)145(135(101)109)117-68-34-28-58-103(117)104-59-29-35-69-118(104)145)152-134-81-97(102-65-45-67-110-108-63-33-39-73-122(108)146(136(102)110)119-70-36-30-60-105(119)106-61-31-37-71-120(106)146)80-132-138(134)148(126)124-75-41-43-77-128(124)150(132)140-113(92-50-20-12-21-51-92)84-99(143(4,5)6)85-114(140)93-52-22-13-23-53-93/h10-89H,1-9H3
• InChIKey: XVWVWNBOWYIJDV-UHFFFAOYSA-N
• XLogP: 34.09
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 11
• Heavy Atoms: 152
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1941.11
LogP ≤ 5	34.09
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 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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 171745528) is 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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(-c2ccccc2)c(N2c3ccccc3B3c4cc5c(cc4Oc4cc(-c6cccc7c6C6(c8ccccc8-c8ccccc86)c6ccccc6-7)cc2c43)N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c3cccc4c3C3(c6ccccc6-c6ccccc63)c3ccccc3-4)cc3c2B5c2ccccc2N3c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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 XVWVWNBOWYIJDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C146H107B2N3O/c1-142(2,3)98-82-111(90-46-16-10-17-47-90)139(112(83-98)91-48-18-11-19-49-91)149-127-76-42-40-74-123(127)147-125-88-126-133(89-129(125)151(141-115(94-54-24-14-25-55-94)86-100(144(7,8)9)87-116(141)95-56-26-15-27-57-95)131-79-96(78-130(149)137(131)147)101-64-44-66-109-107-62-32-38-72-121(107)145(135(101)109)117-68-34-28-58-103(117)104-59-29-35-69-118(104)145)152-134-81-97(102-65-45-67-110-108-63-33-39-73-122(108)146(136(102)110)119-70-36-30-60-105(119)106-61-31-37-71-120(106)146)80-132-138(134)148(126)124-75-41-43-77-128(124)150(132)140-113(92-50-20-12-21-51-92)84-99(143(4,5)6)85-114(140)93-52-22-13-23-53-93/h10-89H,1-9H3.

What are the key properties of 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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?

12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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 1941.11 g/mol, XLogP of 34.09, 11 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 12,22,28-tris(4-tert-butyl-2,6-diphenylphenyl)-15,25-bis(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 171745528), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).