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-spiro[9H-phenanthrene-10,9'-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

C128H115B2N5 — CID 171745349

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-spiro[9H-phenanthrene-10,9'-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-spiro[9H-phenanthrene-10,9'-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 171745349) has the molecular formula C128H115B2N5 and a molecular weight of 1753.04 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-spiro[9H-phenanthrene-10,9'-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-spiro[9H-phenanthrene-10,9'-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: 171745349
• Molecular Formula: C128H115B2N5
• Molecular Weight: 1753.04 g/mol
• Exact Mass: 1751.98
• 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-spiro[9H-phenanthrene-10,9'-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(Cc6ccccc6-c6ccccc63)c3ccccc3-5)cc(c21)N4c1ccc(C(C)(C)C)cc1-c1ccccc1
• InChI: InChI=1S/C128H115B2N5/c1-122(2,3)83-60-62-109(99(72-83)79-40-21-19-22-41-79)134-113-77-114-106(76-105(113)129-103-54-33-37-58-111(103)132(89-68-85(124(7,8)9)66-86(69-89)125(10,11)12)115-64-82(65-116(134)120(115)129)93-50-39-51-98-95-47-28-32-53-102(95)128(119(93)98)78-81-44-25-26-45-92(81)94-46-27-31-52-101(94)128)130-104-55-34-38-59-112(104)133(90-70-87(126(13,14)15)67-88(71-90)127(16,17)18)117-74-91(131-107-56-35-29-48-96(107)97-49-30-36-57-108(97)131)75-118(121(117)130)135(114)110-63-61-84(123(4,5)6)73-100(110)80-42-23-20-24-43-80/h19-77H,78H2,1-18H3/i29D,30D,35D,36D,48D,49D,56D,57D
• InChIKey: HCBSVZRHAGBMFS-UIPHCQLCSA-N
• XLogP: 30.27
• TPSA: 17.89 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 8
• Heavy Atoms: 135
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1753.04
LogP ≤ 5	30.27
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-spiro[9H-phenanthrene-10,9'-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-spiro[9H-phenanthrene-10,9'-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 171745349) 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-spiro[9H-phenanthrene-10,9'-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-spiro[9H-phenanthrene-10,9'-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-spiro[9H-phenanthrene-10,9'-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(Cc6ccccc6-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-spiro[9H-phenanthrene-10,9'-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 HCBSVZRHAGBMFS-UIPHCQLCSA-N. The full InChI is InChI=1S/C128H115B2N5/c1-122(2,3)83-60-62-109(99(72-83)79-40-21-19-22-41-79)134-113-77-114-106(76-105(113)129-103-54-33-37-58-111(103)132(89-68-85(124(7,8)9)66-86(69-89)125(10,11)12)115-64-82(65-116(134)120(115)129)93-50-39-51-98-95-47-28-32-53-102(95)128(119(93)98)78-81-44-25-26-45-92(81)94-46-27-31-52-101(94)128)130-104-55-34-38-59-112(104)133(90-70-87(126(13,14)15)67-88(71-90)127(16,17)18)117-74-91(131-107-56-35-29-48-96(107)97-49-30-36-57-108(97)131)75-118(121(117)130)135(114)110-63-61-84(123(4,5)6)73-100(110)80-42-23-20-24-43-80/h19-77H,78H2,1-18H3/i29D,30D,35D,36D,48D,49D,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-spiro[9H-phenanthrene-10,9'-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-spiro[9H-phenanthrene-10,9'-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 1753.04 g/mol, XLogP of 30.27, 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-spiro[9H-phenanthrene-10,9'-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 171745349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).