15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine

C74H49B2N5OSe — CID 164791871

About 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine

15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine (PubChem CID 164791871) has the molecular formula C74H49B2N5OSe and a molecular weight of 1124.82 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine
• PubChem CID: 164791871
• Molecular Formula: C74H49B2N5OSe
• Molecular Weight: 1124.82 g/mol
• Exact Mass: 1125.33
• IUPAC Name: 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine
• SMILES: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)B2c3[se]c4ccccc4c3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2)cc1
• InChI: InChI=1S/C74H49B2N5OSe/c1-8-26-50(27-9-1)77(51-28-10-2-11-29-51)57-44-65-71-66(45-57)81(56-38-20-7-21-39-56)73-59-40-22-25-43-70(59)83-74(73)76(71)62-48-61-63(49-64(62)79(65)54-34-16-5-17-35-54)80(55-36-18-6-19-37-55)67-46-58(47-69-72(67)75(61)60-41-23-24-42-68(60)82-69)78(52-30-12-3-13-31-52)53-32-14-4-15-33-53/h1-49H
• InChIKey: KPWVDAKRFCNXKP-UHFFFAOYSA-N
• XLogP: 15.32
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 9
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1124.82
LogP ≤ 5	15.32
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,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine (CID 164791871) is 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine is c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2cc5c(cc2B4c2ccccc2O3)B2c3[se]c4ccccc4c3N(c3ccccc3)c3cc(N(c4ccccc4)c4ccccc4)cc(c32)N5c2ccccc2)cc1.

What is the InChIKey of 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine?

The InChIKey is KPWVDAKRFCNXKP-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H49B2N5OSe/c1-8-26-50(27-9-1)77(51-28-10-2-11-29-51)57-44-65-71-66(45-57)81(56-38-20-7-21-39-56)73-59-40-22-25-43-70(59)83-74(73)76(71)62-48-61-63(49-64(62)79(65)54-34-16-5-17-35-54)80(55-36-18-6-19-37-55)67-46-58(47-69-72(67)75(61)60-41-23-24-42-68(60)82-69)78(52-30-12-3-13-31-52)53-32-14-4-15-33-53/h1-49H.

What are the key properties of 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine?

15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine has a molecular weight of 1124.82 g/mol, XLogP of 15.32, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N,18,22,28-heptakis-phenyl-12-oxa-36-selena-18,22,28-triaza-1,5-diboradecacyclo[21.14.1.15,13.02,21.04,19.06,11.027,38.029,37.030,35.017,39]nonatriaconta-2(21),3,6,8,10,13,15,17(39),19,23(38),24,26,29(37),30,32,34-hexadecaene-15,25-diamine is sourced from PubChem (CID 164791871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).