4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene

C48H39B3N6 — CID 140856002

About 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene

4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene (PubChem CID 140856002) has the molecular formula C48H39B3N6 and a molecular weight of 732.32 g/mol. Its IUPAC name is 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene.

Molecular Properties

• Compound Name: 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
• PubChem CID: 140856002
• Molecular Formula: C48H39B3N6
• Molecular Weight: 732.32 g/mol
• Exact Mass: 732.35
• IUPAC Name: 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene
• SMILES: CN1c2ccccc2B2c3c1cccc3N(C)c1c3c(c4c(c12)N(C)c1cccc2c1B4c1ccccc1N2C)N(C)c1cccc2c1B3c1ccccc1N2C
• InChI: InChI=1S/C48H39B3N6/c1-52-31-19-10-7-16-28(31)49-40-34(52)22-13-25-37(40)55(4)46-43(49)47-45(51-30-18-9-12-21-33(30)54(3)35-23-14-26-38(41(35)51)56(47)5)48-44(46)50-29-17-8-11-20-32(29)53(2)36-24-15-27-39(42(36)50)57(48)6/h7-27H,1-6H3
• InChIKey: PTABNHQDZYNHQC-UHFFFAOYSA-N
• XLogP: 3.72
• TPSA: 19.44 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	732.32
LogP ≤ 5	3.72
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene?

The IUPAC name of 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene (CID 140856002) is 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene.

What is the SMILES notation for 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene?

The canonical SMILES for 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene is CN1c2ccccc2B2c3c1cccc3N(C)c1c3c(c4c(c12)N(C)c1cccc2c1B4c1ccccc1N2C)N(C)c1cccc2c1B3c1ccccc1N2C.

What is the InChIKey of 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene?

The InChIKey is PTABNHQDZYNHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H39B3N6/c1-52-31-19-10-7-16-28(31)49-40-34(52)22-13-25-37(40)55(4)46-43(49)47-45(51-30-18-9-12-21-33(30)54(3)35-23-14-26-38(41(35)51)56(47)5)48-44(46)50-29-17-8-11-20-32(29)53(2)36-24-15-27-39(42(36)50)57(48)6/h7-27H,1-6H3.

What are the key properties of 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene?

4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene has a molecular weight of 732.32 g/mol, XLogP of 3.72, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,10,20,26,36,42-hexamethyl-4,10,20,26,36,42-hexaza-1,17,33-triboratridecacyclo[35.11.1.15,9.121,25.02,35.03,18.011,16.019,34.027,32.041,49.043,48.017,51.033,50]henpentaconta-2,5,7,9(51),11,13,15,18,21,23,25(50),27,29,31,34,37,39,41(49),43,45,47-henicosaene is sourced from PubChem (CID 140856002), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).