15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine

C78H56B2N6 — CID 171599790

About 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine

15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine (PubChem CID 171599790) has the molecular formula C78H56B2N6 and a molecular weight of 1098.97 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine
• PubChem CID: 171599790
• Molecular Formula: C78H56B2N6
• Molecular Weight: 1098.97 g/mol
• Exact Mass: 1098.48
• IUPAC Name: 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine
• SMILES: C1=C(N(c2ccccc2)c2ccccc2)C=C2C3B(c4cc5c(cc4N2c2ccccc2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B5c2ccccc2N4c2ccccc2)c2ccccc2N(c2ccccc2)C13
• InChI: InChI=1S/C78H56B2N6/c1-9-29-55(30-10-1)81(56-31-11-2-12-32-56)63-49-73-77-75(51-63)85(61-41-21-7-22-42-61)71-54-72-68(53-67(71)79(77)65-45-25-27-47-69(65)83(73)59-37-17-5-18-38-59)80-66-46-26-28-48-70(66)84(60-39-19-6-20-40-60)74-50-64(52-76(78(74)80)86(72)62-43-23-8-24-44-62)82(57-33-13-3-14-34-57)58-35-15-4-16-36-58/h1-54,73,77H
• InChIKey: UWCUZHIATUBNQX-UHFFFAOYSA-N
• XLogP: 16.51
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.97
LogP ≤ 5	16.51
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,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine (CID 171599790) is 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine is C1=C(N(c2ccccc2)c2ccccc2)C=C2C3B(c4cc5c(cc4N2c2ccccc2)N(c2ccccc2)c2cc(N(c4ccccc4)c4ccccc4)cc4c2B5c2ccccc2N4c2ccccc2)c2ccccc2N(c2ccccc2)C13.

What is the InChIKey of 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine?

The InChIKey is UWCUZHIATUBNQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H56B2N6/c1-9-29-55(30-10-1)81(56-31-11-2-12-32-56)63-49-73-77-75(51-63)85(61-41-21-7-22-42-61)71-54-72-68(53-67(71)79(77)65-45-25-27-47-69(65)83(73)59-37-17-5-18-38-59)80-66-46-26-28-48-70(66)84(60-39-19-6-20-40-60)74-50-64(52-76(78(74)80)86(72)62-43-23-8-24-44-62)82(57-33-13-3-14-34-57)58-35-15-4-16-36-58/h1-54,73,77H.

What are the key properties of 15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine?

15-N,15-N,25-N,25-N,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine has a molecular weight of 1098.97 g/mol, XLogP of 16.51, 10 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,12,18,22,28-octakis-phenyl-12,18,22,28-tetraza-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),14,16,19,23,25,29,31,33-tetradecaene-15,25-diamine is sourced from PubChem (CID 171599790), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).