25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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

C83H66B2N4O — CID 171745314

About 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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

25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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 171745314) has the molecular formula C83H66B2N4O and a molecular weight of 1157.09 g/mol. Its IUPAC name is 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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: 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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: 171745314
• Molecular Formula: C83H66B2N4O
• Molecular Weight: 1157.09 g/mol
• Exact Mass: 1156.54
• IUPAC Name: 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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: CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(-c3cccc5c3C(C)(C)c3ccccc3-5)cc(c21)O4
• InChI: InChI=1S/C83H66B2N4O/c1-81(2,3)52-39-41-68-61(45-52)62-46-53(82(4,5)6)40-42-69(62)89(68)57-47-74-79-75(48-57)88(56-29-16-11-17-30-56)72-50-76-67(49-66(72)84(79)64-35-20-22-37-70(64)87(74)55-27-14-10-15-28-55)85-65-36-21-23-38-71(65)86(54-25-12-9-13-26-54)73-43-51(44-77(90-76)80(73)85)58-32-24-33-60-59-31-18-19-34-63(59)83(7,8)78(58)60/h9-50H,1-8H3
• InChIKey: PRMGEYGGDIODIQ-UHFFFAOYSA-N
• XLogP: 17.84
• TPSA: 23.88 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 90
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1157.09
LogP ≤ 5	17.84
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 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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 171745314) is 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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 CC(C)(C)c1ccc2c(c1)c1cc(C(C)(C)C)ccc1n2-c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(-c3cccc5c3C(C)(C)c3ccccc3-5)cc(c21)O4.

What is the InChIKey of 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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 PRMGEYGGDIODIQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C83H66B2N4O/c1-81(2,3)52-39-41-68-61(45-52)62-46-53(82(4,5)6)40-42-69(62)89(68)57-47-74-79-75(48-57)88(56-29-16-11-17-30-56)72-50-76-67(49-66(72)84(79)64-35-20-22-37-70(64)87(74)55-27-14-10-15-28-55)85-65-36-21-23-38-71(65)86(54-25-12-9-13-26-54)73-43-51(44-77(90-76)80(73)85)58-32-24-33-60-59-31-18-19-34-63(59)83(7,8)78(58)60/h9-50H,1-8H3.

What are the key properties of 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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?

25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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 1157.09 g/mol, XLogP of 17.84, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-(3,6-ditert-butylcarbazol-9-yl)-15-(9,9-dimethylfluoren-1-yl)-12,22,28-triphenyl-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 171745314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).