18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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

C133H134B2N4 — CID 171745567

About 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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

18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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 171745567) has the molecular formula C133H134B2N4 and a molecular weight of 1810.19 g/mol. Its IUPAC name is 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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: 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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: 171745567
• Molecular Formula: C133H134B2N4
• Molecular Weight: 1810.19 g/mol
• Exact Mass: 1809.08
• IUPAC Name: 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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(cc2B4c2ccccc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)B2c3ccccc3N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(-c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)cc(c32)N5c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1
• InChI: InChI=1S/C133H134B2N4/c1-124(2,3)86-61-83(62-87(67-86)125(4,5)6)84-63-116-122-119(64-84)139(123-103(81-45-30-28-31-46-81)77-94(132(25,26)27)78-104(123)82-47-32-29-33-48-82)115-80-114-110(79-111(115)135(122)109-58-41-42-59-112(109)136(116)95-71-88(126(7,8)9)68-89(72-95)127(10,11)12)134-108-57-40-43-60-113(108)137(96-73-90(128(13,14)15)69-91(74-96)129(16,17)18)117-65-85(66-118(121(117)134)138(114)97-75-92(130(19,20)21)70-93(76-97)131(22,23)24)98-52-44-53-102-101-51-36-39-56-107(101)133(120(98)102)105-54-37-34-49-99(105)100-50-35-38-55-106(100)133/h28-80H,1-27H3
• InChIKey: JWIGWFKYKCDLDJ-UHFFFAOYSA-N
• XLogP: 32.54
• TPSA: 12.96 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1810.19
LogP ≤ 5	32.54
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 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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 171745567) is 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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(cc2B4c2ccccc2N3c2cc(C(C)(C)C)cc(C(C)(C)C)c2)B2c3ccccc3N(c3cc(C(C)(C)C)cc(C(C)(C)C)c3)c3cc(-c4cccc6c4C4(c7ccccc7-c7ccccc74)c4ccccc4-6)cc(c32)N5c2cc(C(C)(C)C)cc(C(C)(C)C)c2)cc(C(C)(C)C)c1.

What is the InChIKey of 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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 JWIGWFKYKCDLDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C133H134B2N4/c1-124(2,3)86-61-83(62-87(67-86)125(4,5)6)84-63-116-122-119(64-84)139(123-103(81-45-30-28-31-46-81)77-94(132(25,26)27)78-104(123)82-47-32-29-33-48-82)115-80-114-110(79-111(115)135(122)109-58-41-42-59-112(109)136(116)95-71-88(126(7,8)9)68-89(72-95)127(10,11)12)134-108-57-40-43-60-113(108)137(96-73-90(128(13,14)15)69-91(74-96)129(16,17)18)117-65-85(66-118(121(117)134)138(114)97-75-92(130(19,20)21)70-93(76-97)131(22,23)24)98-52-44-53-102-101-51-36-39-56-107(101)133(120(98)102)105-54-37-34-49-99(105)100-50-35-38-55-106(100)133/h28-80H,1-27H3.

What are the key properties of 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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?

18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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 1810.19 g/mol, XLogP of 32.54, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2,6-diphenylphenyl)-12,15,22,28-tetrakis(3,5-ditert-butylphenyl)-25-(9,9'-spirobi[fluorene]-1-yl)-12,18,22,28-tetraza-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 171745567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).