12,22-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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

C117H84B2N4O — CID 171745494

About 12,22-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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 171745494) has the molecular formula C117H84B2N4O and a molecular weight of 1591.66 g/mol. Its IUPAC name is 12,22-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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: 171745494
• Molecular Formula: C117H84B2N4O
• Molecular Weight: 1591.66 g/mol
• Exact Mass: 1590.73
• IUPAC Name: 12,22-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c3cccc5c3C3(c6ccccc6-c6ccccc63)c3ccccc3-5)cc(c21)O4
• InChI: InChI=1S/C117H84B2N4O/c1-115(2,3)78-65-89(73-37-12-7-13-38-73)113(90(66-78)74-39-14-8-15-40-74)122-103-62-35-31-58-97(103)119-99-71-98-104(72-108(99)124-109-64-77(63-105(122)112(109)119)82-52-36-53-88-85-49-24-29-56-95(85)117(110(82)88)93-54-27-22-47-83(93)84-48-23-28-55-94(84)117)123(114-91(75-41-16-9-17-42-75)67-79(116(4,5)6)68-92(114)76-43-18-10-19-44-76)107-70-81(121-100-59-32-25-50-86(100)87-51-26-33-60-101(87)121)69-106-111(107)118(98)96-57-30-34-61-102(96)120(106)80-45-20-11-21-46-80/h7-72H,1-6H3/i25D,26D,32D,33D,50D,51D,59D,60D
• InChIKey: XOCPSHXMIIYDGT-LNPZDYHISA-N
• XLogP: 26.54
• TPSA: 23.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 9
• Heavy Atoms: 124
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1591.66
LogP ≤ 5	26.54
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 12,22-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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 171745494) is 12,22-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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])c1n2-c1cc2c3c(c1)N(c1c(-c4ccccc4)cc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2c(-c3ccccc3)cc(C(C)(C)C)cc2-c2ccccc2)c2cc(-c3cccc5c3C3(c6ccccc6-c6ccccc63)c3ccccc3-5)cc(c21)O4.

What is the InChIKey of 12,22-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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 XOCPSHXMIIYDGT-LNPZDYHISA-N. The full InChI is InChI=1S/C117H84B2N4O/c1-115(2,3)78-65-89(73-37-12-7-13-38-73)113(90(66-78)74-39-14-8-15-40-74)122-103-62-35-31-58-97(103)119-99-71-98-104(72-108(99)124-109-64-77(63-105(122)112(109)119)82-52-36-53-88-85-49-24-29-56-95(85)117(110(82)88)93-54-27-22-47-83(93)84-48-23-28-55-94(84)117)123(114-91(75-41-16-9-17-42-75)67-79(116(4,5)6)68-92(114)76-43-18-10-19-44-76)107-70-81(121-100-59-32-25-50-86(100)87-51-26-33-60-101(87)121)69-106-111(107)118(98)96-57-30-34-61-102(96)120(106)80-45-20-11-21-46-80/h7-72H,1-6H3/i25D,26D,32D,33D,50D,51D,59D,60D.

What are the key properties of 12,22-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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 1591.66 g/mol, XLogP of 26.54, 9 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 12,22-bis(4-tert-butyl-2,6-diphenylphenyl)-25-(1,2,3,4,5,6,7,8-octadeuteriocarbazol-9-yl)-28-phenyl-15-(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 171745494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).