20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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

C79H51B2F4N5S — CID 174000428

About 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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

20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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 174000428) has the molecular formula C79H51B2F4N5S and a molecular weight of 1200.00 g/mol. Its IUPAC name is 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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: 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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: 174000428
• Molecular Formula: C79H51B2F4N5S
• Molecular Weight: 1200.00 g/mol
• Exact Mass: 1199.40
• IUPAC Name: 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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: Fc1c2c(cc3c1N(c1c(-c4ccccc4)cccc1C(F)(F)F)c1cc(N(c4ccccc4)c4ccccc4)cc4c1B3c1ccccc1N4c1ccccc1)B1c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)S2
• InChI: InChI=1S/C79H51B2F4N5S/c82-75-77-65(51-66-78(75)91-72-50-60(87(55-33-14-4-15-34-55)56-35-16-5-17-36-56)49-71-74(72)81(66)64-44-23-25-46-68(64)89(71)58-39-20-7-21-40-58)80-63-43-22-24-45-67(63)88(57-37-18-6-19-38-57)69-47-59(86(53-29-10-2-11-30-53)54-31-12-3-13-32-54)48-70(73(69)80)90(77)76-61(52-27-8-1-9-28-52)41-26-42-62(76)79(83,84)85/h1-51H
• InChIKey: FNLNSMUQLDQBHQ-UHFFFAOYSA-N
• XLogP: 18.30
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 91
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1200.00
LogP ≤ 5	18.30
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 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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 174000428) is 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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 Fc1c2c(cc3c1N(c1c(-c4ccccc4)cccc1C(F)(F)F)c1cc(N(c4ccccc4)c4ccccc4)cc4c1B3c1ccccc1N4c1ccccc1)B1c3ccccc3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c31)S2.

What is the InChIKey of 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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 FNLNSMUQLDQBHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C79H51B2F4N5S/c82-75-77-65(51-66-78(75)91-72-50-60(87(55-33-14-4-15-34-55)56-35-16-5-17-36-56)49-71-74(72)81(66)64-44-23-25-46-68(64)89(71)58-39-20-7-21-40-58)80-63-43-22-24-45-67(63)88(57-37-18-6-19-38-57)69-47-59(86(53-29-10-2-11-30-53)54-31-12-3-13-32-54)48-70(73(69)80)90(77)76-61(52-27-8-1-9-28-52)41-26-42-62(76)79(83,84)85/h1-51H.

What are the key properties of 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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?

20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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 1200.00 g/mol, XLogP of 18.30, 10 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20-fluoro-15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-[2-phenyl-6-(trifluoromethyl)phenyl]-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 174000428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).