18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene

C97H75B2N3O2 — CID 171745527

About 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene

18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene (PubChem CID 171745527) has the molecular formula C97H75B2N3O2 and a molecular weight of 1336.31 g/mol. Its IUPAC name is 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene.

Molecular Properties

• Compound Name: 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene
• PubChem CID: 171745527
• Molecular Formula: C97H75B2N3O2
• Molecular Weight: 1336.31 g/mol
• Exact Mass: 1335.60
• IUPAC Name: 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc(c32)O4)c(-c2ccccc2)c1
• InChI: InChI=1S/C97H75B2N3O2/c1-94(2,3)60-43-46-80(70(51-60)58-27-12-10-13-28-58)102-84-57-88-79(56-78(84)99-77-40-23-25-42-87(77)103-90-55-64(54-86(102)93(90)99)101-81-47-44-61(95(4,5)6)52-71(81)72-53-62(96(7,8)9)45-48-82(72)101)98-76-39-22-24-41-83(76)100(63-29-14-11-15-30-63)85-49-59(50-89(104-88)92(85)98)65-34-26-35-69-68-33-18-21-38-75(68)97(91(65)69)73-36-19-16-31-66(73)67-32-17-20-37-74(67)97/h10-57H,1-9H3
• InChIKey: QIARZNQNEAYJJN-UHFFFAOYSA-N
• XLogP: 21.16
• TPSA: 29.87 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 104
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1336.31
LogP ≤ 5	21.16
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-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene?

The IUPAC name of 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene (CID 171745527) is 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene.

What is the SMILES notation for 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene?

The canonical SMILES for 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5ccccc5Oc5cc(-n6c7ccc(C(C)(C)C)cc7c7cc(C(C)(C)C)ccc76)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(-c5cccc6c5C5(c7ccccc7-c7ccccc75)c5ccccc5-6)cc(c32)O4)c(-c2ccccc2)c1.

What is the InChIKey of 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene?

The InChIKey is QIARZNQNEAYJJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H75B2N3O2/c1-94(2,3)60-43-46-80(70(51-60)58-27-12-10-13-28-58)102-84-57-88-79(56-78(84)99-77-40-23-25-42-87(77)103-90-55-64(54-86(102)93(90)99)101-81-47-44-61(95(4,5)6)52-71(81)72-53-62(96(7,8)9)45-48-82(72)101)98-76-39-22-24-41-83(76)100(63-29-14-11-15-30-63)85-49-59(50-89(104-88)92(85)98)65-34-26-35-69-68-33-18-21-38-75(68)97(91(65)69)73-36-19-16-31-66(73)67-32-17-20-37-74(67)97/h10-57H,1-9H3.

What are the key properties of 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene?

18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene has a molecular weight of 1336.31 g/mol, XLogP of 21.16, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(4-tert-butyl-2-phenylphenyl)-15-(3,6-ditert-butylcarbazol-9-yl)-28-phenyl-25-(9,9'-spirobi[fluorene]-1-yl)-12,22-dioxa-18,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13,15,17(36),19,23,25,27(35),29,31,33-pentadecaene is sourced from PubChem (CID 171745527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).