5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene

C66H50B2N4 — CID 153425020

About 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene

5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene (PubChem CID 153425020) has the molecular formula C66H50B2N4 and a molecular weight of 920.78 g/mol. Its IUPAC name is 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene.

Molecular Properties

• Compound Name: 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
• PubChem CID: 153425020
• Molecular Formula: C66H50B2N4
• Molecular Weight: 920.78 g/mol
• Exact Mass: 920.42
• IUPAC Name: 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene
• SMILES: Cc1cc(C)c(B2c3cc(-c4cccc(-c5ccccn5)c4)ccc3N3c4cc5ccccc5c5c4N(c4cc(-c6ccccn6)ccc4B5c4c(C)cc(C)cc4C)c4cc5ccccc5c2c43)c(C)c1
• InChI: InChI=1S/C66H50B2N4/c1-39-30-41(3)61(42(4)31-39)67-53-26-24-50(56-23-12-14-29-70-56)38-58(53)72-60-37-48-17-8-10-21-52(48)64-65(60)71(59-36-47-16-7-9-20-51(47)63(67)66(59)72)57-27-25-46(45-18-15-19-49(34-45)55-22-11-13-28-69-55)35-54(57)68(64)62-43(5)32-40(2)33-44(62)6/h7-38H,1-6H3
• InChIKey: COXVQNFYZXNNBV-UHFFFAOYSA-N
• XLogP: 12.55
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 72
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	920.78
LogP ≤ 5	12.55
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene?

The IUPAC name of 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene (CID 153425020) is 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene.

What is the SMILES notation for 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene?

The canonical SMILES for 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene is Cc1cc(C)c(B2c3cc(-c4cccc(-c5ccccn5)c4)ccc3N3c4cc5ccccc5c5c4N(c4cc(-c6ccccn6)ccc4B5c4c(C)cc(C)cc4C)c4cc5ccccc5c2c43)c(C)c1.

What is the InChIKey of 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene?

The InChIKey is COXVQNFYZXNNBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H50B2N4/c1-39-30-41(3)61(42(4)31-39)67-53-26-24-50(56-23-12-14-29-70-56)38-58(53)72-60-37-48-17-8-10-21-52(48)64-65(60)71(59-36-47-16-7-9-20-51(47)63(67)66(59)72)57-27-25-46(45-18-15-19-49(34-45)55-22-11-13-28-69-55)35-54(57)68(64)62-43(5)32-40(2)33-44(62)6/h7-38H,1-6H3.

What are the key properties of 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene?

5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene has a molecular weight of 920.78 g/mol, XLogP of 12.55, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5-pyridin-2-yl-23-(3-pyridin-2-ylphenyl)-9,26-bis(2,4,6-trimethylphenyl)-2,19-diaza-9,26-diboranonacyclo[17.15.1.12,10.03,8.011,16.020,25.027,35.028,33.018,36]hexatriaconta-1(34),3(8),4,6,10(36),11,13,15,17,20(25),21,23,27(35),28,30,32-hexadecaene is sourced from PubChem (CID 153425020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).