15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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

C77H52B2N6O — CID 166011260

About 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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 166011260) has the molecular formula C77H52B2N6O and a molecular weight of 1098.93 g/mol. Its IUPAC name is 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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: 166011260
• Molecular Formula: C77H52B2N6O
• Molecular Weight: 1098.93 g/mol
• Exact Mass: 1098.44
• IUPAC Name: 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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: c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)N(c2ccccc2-c2ccccn2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1
• InChI: InChI=1S/C77H52B2N6O/c1-7-27-53(28-8-1)81(54-29-9-2-10-30-54)59-47-71-76-72(48-59)85(67-43-22-19-39-61(67)66-42-25-26-46-80-66)70-52-74-65(51-64(70)78(76)62-40-20-23-44-68(62)83(71)57-35-15-5-16-36-57)79-63-41-21-24-45-69(63)84(58-37-17-6-18-38-58)73-49-60(50-75(86-74)77(73)79)82(55-31-11-3-12-32-55)56-33-13-4-14-34-56/h1-52H
• InChIKey: OSDRQFBMQFNOAT-UHFFFAOYSA-N
• XLogP: 16.18
• TPSA: 38.32 Ų
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 86
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1098.93
LogP ≤ 5	16.18
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,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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 166011260) is 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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 c1ccc(N(c2ccccc2)c2cc3c4c(c2)N(c2ccccc2)c2ccccc2B4c2cc4c(cc2O3)N(c2ccccc2-c2ccccn2)c2cc(N(c3ccccc3)c3ccccc3)cc3c2B4c2ccccc2N3c2ccccc2)cc1.

What is the InChIKey of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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 OSDRQFBMQFNOAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C77H52B2N6O/c1-7-27-53(28-8-1)81(54-29-9-2-10-30-54)59-47-71-76-72(48-59)85(67-43-22-19-39-61(67)66-42-25-26-46-80-66)70-52-74-65(51-64(70)78(76)62-40-20-23-44-68(62)83(71)57-35-15-5-16-36-57)79-63-41-21-24-45-69(63)84(58-37-17-6-18-38-58)73-49-60(50-75(86-74)77(73)79)82(55-31-11-3-12-32-55)56-33-13-4-14-34-56/h1-52H.

What are the key properties of 15-N,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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,15-N,25-N,25-N,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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 1098.93 g/mol, XLogP of 16.18, 10 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,12,28-hexakis-phenyl-22-(2-pyridin-2-ylphenyl)-18-oxa-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 166011260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).