21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene

C58H47B3N2O4 — CID 169037932

About 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene

21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene (PubChem CID 169037932) has the molecular formula C58H47B3N2O4 and a molecular weight of 868.46 g/mol. Its IUPAC name is 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene.

Molecular Properties

• Compound Name: 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene
• PubChem CID: 169037932
• Molecular Formula: C58H47B3N2O4
• Molecular Weight: 868.46 g/mol
• Exact Mass: 868.38
• IUPAC Name: 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene
• SMILES: CC12CCCCC1(C)N1c3cc4c(cc3B3c5ccccc5Oc5ccc2c1c53)B1c2cc3c(cc2Oc2cccc(c21)O4)N1c2c(ccc4c2B3c2ccccc2O4)C2(C)CCCCC12C
• InChI: InChI=1S/C58H47B3N2O4/c1-55-24-9-11-26-57(55,3)62-40-30-48-38(28-36(40)59-34-14-5-7-16-42(34)64-46-22-20-32(55)53(62)51(46)59)61-39-29-37-41(31-49(39)67-45-19-13-18-44(66-48)50(45)61)63-54-33(56(2)25-10-12-27-58(56,63)4)21-23-47-52(54)60(37)35-15-6-8-17-43(35)65-47/h5-8,13-23,28-31H,9-12,24-27H2,1-4H3
• InChIKey: UEEJWHIRQSQVIJ-UHFFFAOYSA-N
• XLogP: 7.77
• TPSA: 43.40 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 67
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	868.46
LogP ≤ 5	7.77
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 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene?

The IUPAC name of 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene (CID 169037932) is 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene.

What is the SMILES notation for 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene?

The canonical SMILES for 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene is CC12CCCCC1(C)N1c3cc4c(cc3B3c5ccccc5Oc5ccc2c1c53)B1c2cc3c(cc2Oc2cccc(c21)O4)N1c2c(ccc4c2B3c2ccccc2O4)C2(C)CCCCC12C.

What is the InChIKey of 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene?

The InChIKey is UEEJWHIRQSQVIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H47B3N2O4/c1-55-24-9-11-26-57(55,3)62-40-30-48-38(28-36(40)59-34-14-5-7-16-42(34)64-46-22-20-32(55)53(62)51(46)59)61-39-29-37-41(31-49(39)67-45-19-13-18-44(66-48)50(45)61)63-54-33(56(2)25-10-12-27-58(56,63)4)21-23-47-52(54)60(37)35-15-6-8-17-43(35)65-47/h5-8,13-23,28-31H,9-12,24-27H2,1-4H3.

What are the key properties of 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene?

21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene has a molecular weight of 868.46 g/mol, XLogP of 7.77, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,26,42,47-tetramethyl-16,31,37,52-tetraoxa-27,41-diaza-1,5,9-triboraheptadecacyclo[39.17.2.217,20.15,32.02,40.04,38.06,30.08,28.09,18.010,15.019,27.021,26.042,47.048,60.051,59.053,58.036,61]trihexaconta-2,4(38),6(30),7,10,12,14,17,19,28,32,34,36(61),39,48(60),49,51(59),53,55,57,62-henicosaene is sourced from PubChem (CID 169037932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).