22-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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

C96H63B2F2N5S — CID 164738306

About 22-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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 164738306) has the molecular formula C96H63B2F2N5S and a molecular weight of 1378.28 g/mol. Its IUPAC name is 22-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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: 164738306
• Molecular Formula: C96H63B2F2N5S
• Molecular Weight: 1378.28 g/mol
• Exact Mass: 1377.50
• IUPAC Name: 22-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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: Fc1ccc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5-c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3-c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc(c32)S4)c(F)c1
• InChI: InChI=1S/C96H63B2F2N5S/c99-68-55-56-88(81(100)57-68)105-89-63-93-80(98-78-48-24-30-54-87(78)104(85-52-28-22-46-76(85)67-37-13-4-14-38-67)92-60-72(61-94(106-93)96(92)98)102(70-41-17-6-18-42-70)83-50-26-20-44-74(83)65-33-9-2-10-34-65)62-79(89)97-77-47-23-29-53-86(77)103(84-51-27-21-45-75(84)66-35-11-3-12-36-66)90-58-71(59-91(105)95(90)97)101(69-39-15-5-16-40-69)82-49-25-19-43-73(82)64-31-7-1-8-32-64/h1-63H
• InChIKey: APAMGTASCFEOKC-UHFFFAOYSA-N
• XLogP: 22.42
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 106
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1378.28
LogP ≤ 5	22.42
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-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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 164738306) is 22-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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 Fc1ccc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5-c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6-c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3-c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc(c32)S4)c(F)c1.

What is the InChIKey of 22-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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 APAMGTASCFEOKC-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H63B2F2N5S/c99-68-55-56-88(81(100)57-68)105-89-63-93-80(98-78-48-24-30-54-87(78)104(85-52-28-22-46-76(85)67-37-13-4-14-38-67)92-60-72(61-94(106-93)96(92)98)102(70-41-17-6-18-42-70)83-50-26-20-44-74(83)65-33-9-2-10-34-65)62-79(89)97-77-47-23-29-53-86(77)103(84-51-27-21-45-75(84)66-35-11-3-12-36-66)90-58-71(59-91(105)95(90)97)101(69-39-15-5-16-40-69)82-49-25-19-43-73(82)64-31-7-1-8-32-64/h1-63H.

What are the key properties of 22-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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 1378.28 g/mol, XLogP of 22.42, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 22-(2,4-difluorophenyl)-15-N,25-N-diphenyl-15-N,25-N,12,28-tetrakis(2-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 164738306), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).