5,22-dimethyl-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

C52H44B2N2 — CID 153424666

About 5,22-dimethyl-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-dimethyl-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 153424666) has the molecular formula C52H44B2N2 and a molecular weight of 718.56 g/mol. Its IUPAC name is 5,22-dimethyl-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-dimethyl-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: 153424666
• Molecular Formula: C52H44B2N2
• Molecular Weight: 718.56 g/mol
• Exact Mass: 718.37
• IUPAC Name: 5,22-dimethyl-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(C)cc3N3c4cc5ccccc5c5c4N(c4cc(C)ccc4B5c4c(C)cc(C)cc4C)c4cc5ccccc5c2c43)c(C)c1
• InChI: InChI=1S/C52H44B2N2/c1-29-17-19-41-43(25-29)55-45-27-37-13-9-12-16-40(37)50-52(45)56(44-26-30(2)18-20-42(44)54(50)48-35(7)23-32(4)24-36(48)8)46-28-38-14-10-11-15-39(38)49(51(46)55)53(41)47-33(5)21-31(3)22-34(47)6/h9-28H,1-8H3
• InChIKey: NMDHMUNXCSPNTJ-UHFFFAOYSA-N
• XLogP: 9.37
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	718.56
LogP ≤ 5	9.37
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 5,22-dimethyl-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-dimethyl-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 153424666) is 5,22-dimethyl-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-dimethyl-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-dimethyl-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(C)cc3N3c4cc5ccccc5c5c4N(c4cc(C)ccc4B5c4c(C)cc(C)cc4C)c4cc5ccccc5c2c43)c(C)c1.

What is the InChIKey of 5,22-dimethyl-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 NMDHMUNXCSPNTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H44B2N2/c1-29-17-19-41-43(25-29)55-45-27-37-13-9-12-16-40(37)50-52(45)56(44-26-30(2)18-20-42(44)54(50)48-35(7)23-32(4)24-36(48)8)46-28-38-14-10-11-15-39(38)49(51(46)55)53(41)47-33(5)21-31(3)22-34(47)6/h9-28H,1-8H3.

What are the key properties of 5,22-dimethyl-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-dimethyl-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 718.56 g/mol, XLogP of 9.37, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 5,22-dimethyl-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 153424666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).