22-(4-fluoro-2,6-diphenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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

C97H63B2F4N5S — CID 164738274

About 22-(4-fluoro-2,6-diphenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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 164738274) has the molecular formula C97H63B2F4N5S and a molecular weight of 1428.29 g/mol. Its IUPAC name is 22-(4-fluoro-2,6-diphenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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: 164738274
• Molecular Formula: C97H63B2F4N5S
• Molecular Weight: 1428.29 g/mol
• Exact Mass: 1427.49
• IUPAC Name: 22-(4-fluoro-2,6-diphenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)c3cc4c(c(C(F)(F)F)c32)Sc2cc(N(c3ccc(-c5ccccc5)cc3)c3ccccc3-c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)c(-c2ccccc2)c1
• InChI: InChI=1S/C97H63B2F4N5S/c100-69-57-78(67-35-13-3-14-36-67)94(79(58-69)68-37-15-4-16-38-68)108-88-60-75(104(70-39-17-5-18-40-70)71-41-19-6-20-42-71)59-87-92(88)98(80-48-26-29-51-85(80)106(87)72-43-21-7-22-44-72)82-63-83-96(91(95(82)108)97(101,102)103)109-90-62-76(61-89-93(90)99(83)81-49-27-30-52-86(81)107(89)73-45-23-8-24-46-73)105(74-55-53-65(54-56-74)64-31-9-1-10-32-64)84-50-28-25-47-77(84)66-33-11-2-12-34-66/h1-63H
• InChIKey: VALWSNKMSRVMQK-UHFFFAOYSA-N
• XLogP: 23.30
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 109
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1428.29
LogP ≤ 5	23.30
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)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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 164738274) is 22-(4-fluoro-2,6-diphenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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(N2c3cc(N(c4ccccc4)c4ccccc4)cc4c3B(c3ccccc3N4c3ccccc3)c3cc4c(c(C(F)(F)F)c32)Sc2cc(N(c3ccc(-c5ccccc5)cc3)c3ccccc3-c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)c(-c2ccccc2)c1.

What is the InChIKey of 22-(4-fluoro-2,6-diphenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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 VALWSNKMSRVMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H63B2F4N5S/c100-69-57-78(67-35-13-3-14-36-67)94(79(58-69)68-37-15-4-16-38-68)108-88-60-75(104(70-39-17-5-18-40-70)71-41-19-6-20-42-71)59-87-92(88)98(80-48-26-29-51-85(80)106(87)72-43-21-7-22-44-72)82-63-83-96(91(95(82)108)97(101,102)103)109-90-62-76(61-89-93(90)99(83)81-49-27-30-52-86(81)107(89)73-45-23-8-24-46-73)105(74-55-53-65(54-56-74)64-31-9-1-10-32-64)84-50-28-25-47-77(84)66-33-11-2-12-34-66/h1-63H.

What are the key properties of 22-(4-fluoro-2,6-diphenylphenyl)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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 1428.29 g/mol, XLogP of 23.30, 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)-25-N,25-N,12,28-tetraphenyl-15-N-(2-phenylphenyl)-15-N-(4-phenylphenyl)-20-(trifluoromethyl)-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 164738274), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).