22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine

C96H64B2FN5S — CID 164738260

About 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine

22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine (PubChem CID 164738260) has the molecular formula C96H64B2FN5S and a molecular weight of 1360.29 g/mol. Its IUPAC name is 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine.

Molecular Properties

• Compound Name: 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine
• PubChem CID: 164738260
• Molecular Formula: C96H64B2FN5S
• Molecular Weight: 1360.29 g/mol
• Exact Mass: 1359.51
• IUPAC Name: 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine
• SMILES: Fc1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)c(-c2ccccc2)c1
• InChI: InChI=1S/C96H64B2FN5S/c99-71-57-80(69-33-13-3-14-34-69)96(81(58-71)70-35-15-4-16-36-70)104-88-64-92-85(98-83-46-26-28-48-87(83)103(75-43-23-8-24-44-75)91-61-79(62-93(105-92)95(91)98)100(72-37-17-5-18-38-72)73-39-19-6-20-40-73)63-84(88)97-82-45-25-27-47-86(82)102(74-41-21-7-22-42-74)89-59-78(60-90(104)94(89)97)101(76-53-49-67(50-54-76)65-29-9-1-10-30-65)77-55-51-68(52-56-77)66-31-11-2-12-32-66/h1-64H
• InChIKey: POHDNGCSBCNVCY-UHFFFAOYSA-N
• XLogP: 22.28
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 105
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1360.29
LogP ≤ 5	22.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine?

The IUPAC name of 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine (CID 164738260) is 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine.

What is the SMILES notation for 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine?

The canonical SMILES for 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine is Fc1cc(-c2ccccc2)c(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccc(-c7ccccc7)cc6)c6ccc(-c7ccccc7)cc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)c(-c2ccccc2)c1.

What is the InChIKey of 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine?

The InChIKey is POHDNGCSBCNVCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H64B2FN5S/c99-71-57-80(69-33-13-3-14-34-69)96(81(58-71)70-35-15-4-16-36-70)104-88-64-92-85(98-83-46-26-28-48-87(83)103(75-43-23-8-24-44-75)91-61-79(62-93(105-92)95(91)98)100(72-37-17-5-18-38-72)73-39-19-6-20-40-73)63-84(88)97-82-45-25-27-47-86(82)102(74-41-21-7-22-42-74)89-59-78(60-90(104)94(89)97)101(76-53-49-67(50-54-76)65-29-9-1-10-30-65)77-55-51-68(52-56-77)66-31-11-2-12-32-66/h1-64H.

What are the key properties of 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine?

22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine has a molecular weight of 1360.29 g/mol, XLogP of 22.28, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(4-fluoro-2,6-diphenylphenyl)-15-N,15-N,12,28-tetraphenyl-25-N,25-N-bis(4-phenylphenyl)-18-thia-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-15,25-diamine is sourced from PubChem (CID 164738260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).