18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

C127H113B2N5 — CID 171745234

About 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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

18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 171745234) has the molecular formula C127H113B2N5 and a molecular weight of 1739.01 g/mol. Its IUPAC name is 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: 171745234
• Molecular Formula: C127H113B2N5
• Molecular Weight: 1739.01 g/mol
• Exact Mass: 1737.97
• IUPAC Name: 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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: [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)B1c2ccccc2N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(-c3cccc5c3C3(c6ccccc6-c6ccccc63)c3ccccc3-5)cc(c21)N4c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C127H113B2N5/c1-121(2,3)81-60-62-108(97(72-81)78-40-21-19-22-41-78)133-112-77-113-105(76-104(112)128-102-54-33-37-58-110(102)131(87-68-83(123(7,8)9)66-84(69-87)124(10,11)12)114-64-80(65-115(133)119(114)128)90-49-39-50-96-93-46-27-32-53-101(93)127(118(90)96)99-51-30-25-44-91(99)92-45-26-31-52-100(92)127)129-103-55-34-38-59-111(103)132(88-70-85(125(13,14)15)67-86(71-88)126(16,17)18)116-74-89(130-106-56-35-28-47-94(106)95-48-29-36-57-107(95)130)75-117(120(116)129)134(113)109-63-61-82(122(4,5)6)73-98(109)79-42-23-20-24-43-79/h19-77H,1-18H3/i28D,29D,35D,36D,47D,48D,56D,57D
• InChIKey: OYSZGKAGCHPGRU-KVNZDYQDSA-N
• XLogP: 30.08
• TPSA: 17.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 134
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1739.01
LogP ≤ 5	30.08
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 171745234) is 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 [2H]c1c([2H])c([2H])c2c(c1[2H])c1c([2H])c([2H])c([2H])c([2H])c1n2-c1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)B1c2ccccc2N(c2cc(C(C)(C)C)cc(C(C)(C)C)c2)c2cc(-c3cccc5c3C3(c6ccccc6-c6ccccc63)c3ccccc3-5)cc(c21)N4c1ccc(C(C)(C)C)cc1-c1ccccc1.

What is the InChIKey of 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 OYSZGKAGCHPGRU-KVNZDYQDSA-N. The full InChI is InChI=1S/C127H113B2N5/c1-121(2,3)81-60-62-108(97(72-81)78-40-21-19-22-41-78)133-112-77-113-105(76-104(112)128-102-54-33-37-58-110(102)131(87-68-83(123(7,8)9)66-84(69-87)124(10,11)12)114-64-80(65-115(133)119(114)128)90-49-39-50-96-93-46-27-32-53-101(93)127(118(90)96)99-51-30-25-44-91(99)92-45-26-31-52-100(92)127)129-103-55-34-38-59-111(103)132(88-70-85(125(13,14)15)67-86(71-88)126(16,17)18)116-74-89(130-106-56-35-28-47-94(106)95-48-29-36-57-107(95)130)75-117(120(116)129)134(113)109-63-61-82(122(4,5)6)73-98(109)79-42-23-20-24-43-79/h19-77H,1-18H3/i28D,29D,35D,36D,47D,48D,56D,57D.

What are the key properties of 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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?

18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 1739.01 g/mol, XLogP of 30.08, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18,22-bis(4-tert-butyl-2-phenylphenyl)-12,28-bis(3,5-ditert-butylphenyl)-15-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-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 171745234), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).