15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine

C78H53B2N5SSe — CID 164802326

About 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine

15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine (PubChem CID 164802326) has the molecular formula C78H53B2N5SSe and a molecular weight of 1192.97 g/mol. Its IUPAC name is 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine.

Molecular Properties

• Compound Name: 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine
• PubChem CID: 164802326
• Molecular Formula: C78H53B2N5SSe
• Molecular Weight: 1192.97 g/mol
• Exact Mass: 1193.34
• IUPAC Name: 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(c(N(c5ccccc5)c5ccccc5)c2S3)[Se]c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C78H53B2N5SSe/c1-9-29-54(30-10-1)81(55-31-11-2-12-32-55)62-49-70-74-72(51-62)86-77-66(79(74)64-45-25-27-47-68(64)84(70)60-41-21-7-22-42-60)53-67-78(76(77)83(58-37-17-5-18-38-58)59-39-19-6-20-40-59)87-73-52-63(82(56-33-13-3-14-34-56)57-35-15-4-16-36-57)50-71-75(73)80(67)65-46-26-28-48-69(65)85(71)61-43-23-8-24-44-61/h1-53H
• InChIKey: GXENKJARVLZEHU-UHFFFAOYSA-N
• XLogP: 15.13
• TPSA: 16.20 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 11
• Heavy Atoms: 87
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1192.97
LogP ≤ 5	15.13
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,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine?

The IUPAC name of 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine (CID 164802326) is 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine.

What is the SMILES notation for 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine?

The canonical SMILES for 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(c(N(c5ccccc5)c5ccccc5)c2S3)[Se]c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine?

The InChIKey is GXENKJARVLZEHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H53B2N5SSe/c1-9-29-54(30-10-1)81(55-31-11-2-12-32-55)62-49-70-74-72(51-62)86-77-66(79(74)64-45-25-27-47-68(64)84(70)60-41-21-7-22-42-60)53-67-78(76(77)83(58-37-17-5-18-38-58)59-39-19-6-20-40-59)87-73-52-63(82(56-33-13-3-14-34-56)57-35-15-4-16-36-57)50-71-75(73)80(67)65-46-26-28-48-69(65)85(71)61-43-23-8-24-44-61/h1-53H.

What are the key properties of 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine?

15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine has a molecular weight of 1192.97 g/mol, XLogP of 15.13, 11 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,20-N,20-N,25-N,25-N,12,28-octakis-phenyl-18-thia-22-selena-12,28-diaza-1,5-diboranonacyclo[21.11.1.15,13.02,21.04,19.06,11.027,35.029,34.017,36]hexatriaconta-2(21),3,6,8,10,13(36),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,20,25-triamine is sourced from PubChem (CID 164802326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).