4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene

C66H48B2O6 — CID 135082294

About 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene

4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene (PubChem CID 135082294) has the molecular formula C66H48B2O6 and a molecular weight of 958.73 g/mol. Its IUPAC name is 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene.

Molecular Properties

• Compound Name: 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene
• PubChem CID: 135082294
• Molecular Formula: C66H48B2O6
• Molecular Weight: 958.73 g/mol
• Exact Mass: 958.36
• IUPAC Name: 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene
• SMILES: Cc1cc2ccccc2c2c1OB1Oc3c(C)cc4ccccc4c3-c3c(c(C)cc4ccccc34)OB(Oc3c(C)cc4ccccc4c3-2)Oc2c(C)cc3ccccc3c2-c2c(c(C)cc3ccccc23)O1
• InChI: InChI=1S/C66H48B2O6/c1-37-31-43-19-7-13-25-49(43)55-56-50-26-14-8-20-44(50)32-38(2)62(56)72-68-73-65-41(5)35-47-23-11-17-29-53(47)59(65)57-51-27-15-9-21-45(51)33-39(3)63(57)70-67(69-61(37)55)71-64-40(4)34-46-22-10-16-28-52(46)58(64)60-54-30-18-12-24-48(54)36-42(6)66(60)74-68/h7-36H,1-6H3
• InChIKey: CRLPBKOLLNOPJG-UHFFFAOYSA-N
• XLogP: 17.13
• TPSA: 55.38 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	958.73
LogP ≤ 5	17.13
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 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene?

The IUPAC name of 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene (CID 135082294) is 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene.

What is the SMILES notation for 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene?

The canonical SMILES for 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene is Cc1cc2ccccc2c2c1OB1Oc3c(C)cc4ccccc4c3-c3c(c(C)cc4ccccc34)OB(Oc3c(C)cc4ccccc4c3-2)Oc2c(C)cc3ccccc3c2-c2c(c(C)cc3ccccc23)O1.

What is the InChIKey of 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene?

The InChIKey is CRLPBKOLLNOPJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48B2O6/c1-37-31-43-19-7-13-25-49(43)55-56-50-26-14-8-20-44(50)32-38(2)62(56)72-68-73-65-41(5)35-47-23-11-17-29-53(47)59(65)57-51-27-15-9-21-45(51)33-39(3)63(57)70-67(69-61(37)55)71-64-40(4)34-46-22-10-16-28-52(46)58(64)60-54-30-18-12-24-48(54)36-42(6)66(60)74-68/h7-36H,1-6H3.

What are the key properties of 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene?

4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene has a molecular weight of 958.73 g/mol, XLogP of 17.13, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 4,21,27,44,49,66-hexamethyl-2,23,25,46,47,68-hexaoxa-1,24-diboratetradecacyclo[22.22.22.03,12.06,11.013,22.014,19.026,35.029,34.036,45.037,42.048,57.051,56.058,67.059,64]octahexaconta-3(12),4,6,8,10,13(22),14,16,18,20,26(35),27,29,31,33,36(45),37,39,41,43,48(57),49,51,53,55,58(67),59,61,63,65-triacontaene is sourced from PubChem (CID 135082294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).