15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

C89H61B2N7 — CID 166011322

About 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine

15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (PubChem CID 166011322) has the molecular formula C89H61B2N7 and a molecular weight of 1250.14 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

Molecular Properties

• Compound Name: 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• PubChem CID: 166011322
• Molecular Formula: C89H61B2N7
• Molecular Weight: 1250.14 g/mol
• Exact Mass: 1249.52
• IUPAC Name: 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine
• SMILES: c1ccc(-c2cccc(-c3ccccn3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)cc1
• InChI: InChI=1S/C89H61B2N7/c1-9-32-62(33-10-1)72-48-31-49-73(78-52-29-30-55-92-78)89(72)98-82-61-81-76(60-77(82)91-75-51-26-28-54-80(75)96(68-44-21-7-22-45-68)84-57-71(59-86(98)88(84)91)94(65-38-15-4-16-39-65)66-40-17-5-18-41-66)90-74-50-25-27-53-79(74)95(67-42-19-6-20-43-67)83-56-70(58-85(87(83)90)97(81)69-46-23-8-24-47-69)93(63-34-11-2-12-35-63)64-36-13-3-14-37-64/h1-61H
• InChIKey: IQXOUFLGMBQOSU-UHFFFAOYSA-N
• XLogP: 19.52
• TPSA: 32.33 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 12
• Heavy Atoms: 98
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1250.14
LogP ≤ 5	19.52
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	7

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,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The IUPAC name of 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine (CID 166011322) is 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine.

What is the SMILES notation for 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The canonical SMILES for 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is c1ccc(-c2cccc(-c3ccccn3)c2N2c3cc4c(cc3B3c5ccccc5N(c5ccccc5)c5cc(N(c6ccccc6)c6ccccc6)cc2c53)B2c3ccccc3N(c3ccccc3)c3cc(N(c5ccccc5)c5ccccc5)cc(c32)N4c2ccccc2)cc1.

What is the InChIKey of 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

The InChIKey is IQXOUFLGMBQOSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C89H61B2N7/c1-9-32-62(33-10-1)72-48-31-49-73(78-52-29-30-55-92-78)89(72)98-82-61-81-76(60-77(82)91-75-51-26-28-54-80(75)96(68-44-21-7-22-45-68)84-57-71(59-86(98)88(84)91)94(65-38-15-4-16-39-65)66-40-17-5-18-41-66)90-74-50-25-27-53-79(74)95(67-42-19-6-20-43-67)83-56-70(58-85(87(83)90)97(81)69-46-23-8-24-47-69)93(63-34-11-2-12-35-63)64-36-13-3-14-37-64/h1-61H.

What are the key properties of 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine?

15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine has a molecular weight of 1250.14 g/mol, XLogP of 19.52, 12 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 15-N,15-N,25-N,25-N,12,18,28-heptakis-phenyl-22-(2-phenyl-6-pyridin-2-ylphenyl)-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),14,16,19,23,25,27(35),29,31,33-pentadecaene-15,25-diamine is sourced from PubChem (CID 166011322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).