5,22-dipyridin-2-yl-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

C60H46B2N4 — CID 164836297

About 5,22-dipyridin-2-yl-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

5,22-dipyridin-2-yl-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 164836297) has the molecular formula C60H46B2N4 and a molecular weight of 844.68 g/mol. Its IUPAC name is 5,22-dipyridin-2-yl-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: 5,22-dipyridin-2-yl-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: 164836297
• Molecular Formula: C60H46B2N4
• Molecular Weight: 844.68 g/mol
• Exact Mass: 844.39
• IUPAC Name: 5,22-dipyridin-2-yl-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(B2c3ccc(-c4ccccn4)cc3N3c4cc5ccccc5c5c4N(c4cc(-c6ccccn6)ccc4B5c4c(C)cc(C)cc4C)c4cc5ccccc5c2c43)c(C)c1
• InChI: InChI=1S/C60H46B2N4/c1-35-27-37(3)55(38(4)28-35)61-47-23-21-43(49-19-11-13-25-63-49)33-51(47)65-54-32-42-16-8-10-18-46(42)58-60(54)66(53-31-41-15-7-9-17-45(41)57(61)59(53)65)52-34-44(50-20-12-14-26-64-50)22-24-48(52)62(58)56-39(5)29-36(2)30-40(56)6/h7-34H,1-6H3
• InChIKey: QDKSABGAEBEKRY-UHFFFAOYSA-N
• XLogP: 10.88
• TPSA: 32.26 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 66
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	844.68
LogP ≤ 5	10.88
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 5,22-dipyridin-2-yl-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 5,22-dipyridin-2-yl-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 164836297) is 5,22-dipyridin-2-yl-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 5,22-dipyridin-2-yl-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 5,22-dipyridin-2-yl-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(B2c3ccc(-c4ccccn4)cc3N3c4cc5ccccc5c5c4N(c4cc(-c6ccccn6)ccc4B5c4c(C)cc(C)cc4C)c4cc5ccccc5c2c43)c(C)c1.

What is the InChIKey of 5,22-dipyridin-2-yl-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 QDKSABGAEBEKRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H46B2N4/c1-35-27-37(3)55(38(4)28-35)61-47-23-21-43(49-19-11-13-25-63-49)33-51(47)65-54-32-42-16-8-10-18-46(42)58-60(54)66(53-31-41-15-7-9-17-45(41)57(61)59(53)65)52-34-44(50-20-12-14-26-64-50)22-24-48(52)62(58)56-39(5)29-36(2)30-40(56)6/h7-34H,1-6H3.

What are the key properties of 5,22-dipyridin-2-yl-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?

5,22-dipyridin-2-yl-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 844.68 g/mol, XLogP of 10.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 5,22-dipyridin-2-yl-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 164836297), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).