25-tert-butyl-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

C67H51B2N3O — CID 171745350

About 25-tert-butyl-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-tert-butyl-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 171745350) has the molecular formula C67H51B2N3O and a molecular weight of 935.79 g/mol. Its IUPAC name is 25-tert-butyl-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-tert-butyl-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: 171745350
• Molecular Formula: C67H51B2N3O
• Molecular Weight: 935.79 g/mol
• Exact Mass: 935.42
• IUPAC Name: 25-tert-butyl-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)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(-c3cccc5c3C(C)(C)c3ccccc3-5)cc(c21)O4
• InChI: InChI=1S/C67H51B2N3O/c1-66(2,3)43-38-59-64-60(39-43)72(46-26-13-8-14-27-46)57-41-61-54(40-53(57)68(64)51-32-17-19-34-55(51)71(59)45-24-11-7-12-25-45)69-52-33-18-20-35-56(52)70(44-22-9-6-10-23-44)58-36-42(37-62(73-61)65(58)69)47-29-21-30-49-48-28-15-16-31-50(48)67(4,5)63(47)49/h6-41H,1-5H3
• InChIKey: LSSQECOTRHYUCH-UHFFFAOYSA-N
• XLogP: 13.45
• TPSA: 18.95 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 73
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	935.79
LogP ≤ 5	13.45
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 25-tert-butyl-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-tert-butyl-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 171745350) is 25-tert-butyl-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-tert-butyl-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-tert-butyl-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)c1cc2c3c(c1)N(c1ccccc1)c1cc4c(cc1B3c1ccccc1N2c1ccccc1)B1c2ccccc2N(c2ccccc2)c2cc(-c3cccc5c3C(C)(C)c3ccccc3-5)cc(c21)O4.

What is the InChIKey of 25-tert-butyl-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 LSSQECOTRHYUCH-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H51B2N3O/c1-66(2,3)43-38-59-64-60(39-43)72(46-26-13-8-14-27-46)57-41-61-54(40-53(57)68(64)51-32-17-19-34-55(51)71(59)45-24-11-7-12-25-45)69-52-33-18-20-35-56(52)70(44-22-9-6-10-23-44)58-36-42(37-62(73-61)65(58)69)47-29-21-30-49-48-28-15-16-31-50(48)67(4,5)63(47)49/h6-41H,1-5H3.

What are the key properties of 25-tert-butyl-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-tert-butyl-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 935.79 g/mol, XLogP of 13.45, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-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 171745350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).