25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine

C97H64B2F3N5S — CID 164738331

About 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine

25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine (PubChem CID 164738331) has the molecular formula C97H64B2F3N5S and a molecular weight of 1410.30 g/mol. Its IUPAC name is 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164738331
• Molecular Formula: C97H64B2F3N5S
• Molecular Weight: 1410.30 g/mol
• Exact Mass: 1409.50
• IUPAC Name: 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine
• SMILES: FC(F)(F)c1ccc(N2c3cc4c(cc3B3c5ccccc5N(c5c(-c6ccccc6)cccc5-c5ccccc5)c5cc(N(c6ccccc6)c6c(-c7ccccc7)cccc6-c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1
• InChI: InChI=1S/C97H64B2F3N5S/c100-97(101,102)69-55-57-74(58-56-69)106-87-64-91-84(99-81-51-25-27-53-85(81)105(73-45-23-8-24-46-73)90-61-76(62-92(108-91)94(90)99)103(70-39-17-5-18-40-70)71-41-19-6-20-42-71)63-83(87)98-82-52-26-28-54-86(82)107(96-79(67-35-13-3-14-36-67)49-30-50-80(96)68-37-15-4-16-38-68)89-60-75(59-88(106)93(89)98)104(72-43-21-7-22-44-72)95-77(65-31-9-1-10-32-65)47-29-48-78(95)66-33-11-2-12-34-66/h1-64H
• InChIKey: PUHCOSMEKXFZST-UHFFFAOYSA-N
• XLogP: 23.16
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 13
• Heavy Atoms: 108
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1410.30
LogP ≤ 5	23.16
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 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine (CID 164738331) is 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine is FC(F)(F)c1ccc(N2c3cc4c(cc3B3c5ccccc5N(c5c(-c6ccccc6)cccc5-c5ccccc5)c5cc(N(c6ccccc6)c6c(-c7ccccc7)cccc6-c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)S4)cc1.

What is the InChIKey of 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

The InChIKey is PUHCOSMEKXFZST-UHFFFAOYSA-N. The full InChI is InChI=1S/C97H64B2F3N5S/c100-97(101,102)69-55-57-74(58-56-69)106-87-64-91-84(99-81-51-25-27-53-85(81)105(73-45-23-8-24-46-73)90-61-76(62-92(108-91)94(90)99)103(70-39-17-5-18-40-70)71-41-19-6-20-42-71)63-83(87)98-82-52-26-28-54-86(82)107(96-79(67-35-13-3-14-36-67)49-30-50-80(96)68-37-15-4-16-38-68)89-60-75(59-88(106)93(89)98)104(72-43-21-7-22-44-72)95-77(65-31-9-1-10-32-65)47-29-48-78(95)66-33-11-2-12-34-66/h1-64H.

What are the key properties of 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine?

25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1410.30 g/mol, XLogP of 23.16, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 25-N,28-bis(2,6-diphenylphenyl)-15-N,15-N,25-N,12-tetraphenyl-22-[4-(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(35),24,26,29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164738331), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).