15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C85H56B2F3N5S — CID 164738109

About 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 164738109) has the molecular formula C85H56B2F3N5S and a molecular weight of 1258.10 g/mol. Its IUPAC name is 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 164738109
• Molecular Formula: C85H56B2F3N5S
• Molecular Weight: 1258.10 g/mol
• Exact Mass: 1257.44
• IUPAC Name: 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: FC(F)(F)c1ccc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3-c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc(c32)S4)cc1
• InChI: InChI=1S/C85H56B2F3N5S/c88-85(89,90)59-47-49-64(50-48-59)94-77-56-81-72(55-71(77)86-69-41-21-25-45-75(69)93(63-37-17-6-18-38-63)78-51-65(52-79(94)83(78)86)91(60-31-11-3-12-32-60)61-33-13-4-14-34-61)87-70-42-22-26-46-76(70)95(74-44-24-20-40-68(74)58-29-9-2-10-30-58)80-53-66(54-82(96-81)84(80)87)92(62-35-15-5-16-36-62)73-43-23-19-39-67(73)57-27-7-1-8-28-57/h1-56H
• InChIKey: PDIHINXKDRVWNM-UHFFFAOYSA-N
• XLogP: 19.83
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1258.10
LogP ≤ 5	19.83
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 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 164738109) is 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is FC(F)(F)c1ccc(N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3-c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5-c5ccccc5)cc(c32)S4)cc1.

What is the InChIKey of 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is PDIHINXKDRVWNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C85H56B2F3N5S/c88-85(89,90)59-47-49-64(50-48-59)94-77-56-81-72(55-71(77)86-69-41-21-25-45-75(69)93(63-37-17-6-18-38-63)78-51-65(52-79(94)83(78)86)91(60-31-11-3-12-32-60)61-33-13-4-14-34-61)87-70-42-22-26-46-76(70)95(74-44-24-20-40-68(74)58-29-9-2-10-30-58)80-53-66(54-82(96-81)84(80)87)92(62-35-15-5-16-36-62)73-43-23-19-39-67(73)57-27-7-1-8-28-57/h1-56H.

What are the key properties of 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1258.10 g/mol, XLogP of 19.83, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,25-N,25-N,28-tetraphenyl-15-N,12-bis(2-phenylphenyl)-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),14,16,20,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 164738109), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).