36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene

C82H44B3F4N5O — CID 170544367

About 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene

36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene (PubChem CID 170544367) has the molecular formula C82H44B3F4N5O and a molecular weight of 1223.72 g/mol. Its IUPAC name is 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene.

Molecular Properties

• Compound Name: 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene
• PubChem CID: 170544367
• Molecular Formula: C82H44B3F4N5O
• Molecular Weight: 1223.72 g/mol
• Exact Mass: 1223.38
• IUPAC Name: 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene
• SMILES: Fc1ccccc1N1c2cc3c(cc2B2c4cc5ccccc5cc4N(c4ccccc4F)c4cccc1c42)B1c2cc4ccccc4c4c2N2c5c1c(cc1c5B(c5cc6ccccc6cc5N1c1ccccc1F)c1cc5ccccc5c(c12)O4)N3c1ccccc1F
• InChI: InChI=1S/C82H44B3F4N5O/c86-59-26-9-13-30-63(59)90-67-34-17-35-68-75(67)83(53-36-45-18-1-3-20-47(45)40-69(53)90)55-42-56-72(43-71(55)91(68)64-31-14-10-27-60(64)87)93(66-33-16-12-29-62(66)89)74-44-73-76-80-77(74)85(56)58-39-50-23-6-8-25-52(50)82-79(58)94(80)78-57(38-49-22-5-7-24-51(49)81(78)95-82)84(76)54-37-46-19-2-4-21-48(46)41-70(54)92(73)65-32-15-11-28-61(65)88/h1-44H
• InChIKey: RRJLZAADWIVWDQ-UHFFFAOYSA-N
• XLogP: 15.74
• TPSA: 25.43 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 4
• Heavy Atoms: 95
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1223.72
LogP ≤ 5	15.74
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 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene?

The IUPAC name of 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene (CID 170544367) is 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene.

What is the SMILES notation for 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene?

The canonical SMILES for 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene is Fc1ccccc1N1c2cc3c(cc2B2c4cc5ccccc5cc4N(c4ccccc4F)c4cccc1c42)B1c2cc4ccccc4c4c2N2c5c1c(cc1c5B(c5cc6ccccc6cc5N1c1ccccc1F)c1cc5ccccc5c(c12)O4)N3c1ccccc1F.

What is the InChIKey of 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene?

The InChIKey is RRJLZAADWIVWDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H44B3F4N5O/c86-59-26-9-13-30-63(59)90-67-34-17-35-68-75(67)83(53-36-45-18-1-3-20-47(45)40-69(53)90)55-42-56-72(43-71(55)91(68)64-31-14-10-27-60(64)87)93(66-33-16-12-29-62(66)89)74-44-73-76-80-77(74)85(56)58-39-50-23-6-8-25-52(50)82-79(58)94(80)78-57(38-49-22-5-7-24-51(49)81(78)95-82)84(76)54-37-46-19-2-4-21-48(46)41-70(54)92(73)65-32-15-11-28-61(65)88/h1-44H.

What are the key properties of 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene?

36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene has a molecular weight of 1223.72 g/mol, XLogP of 15.74, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 36,40,44,50-tetrakis(2-fluorophenyl)-11-oxa-22,36,40,44,50-pentaza-1,25,61-triboraoctadecacyclo[37.25.1.12,10.145,49.04,9.012,21.013,18.020,25.023,65.024,37.026,35.028,33.041,64.043,62.051,60.053,58.022,67.061,66]heptahexaconta-2,4,6,8,10(67),12(21),13,15,17,19,23(65),24(37),26,28,30,32,34,38,41(64),42,45,47,49(66),51,53,55,57,59,62-nonacosaene is sourced from PubChem (CID 170544367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).