26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene

C63H31BN4S2 — CID 172507819

About 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene

26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene (PubChem CID 172507819) has the molecular formula C63H31BN4S2 and a molecular weight of 918.92 g/mol. Its IUPAC name is 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene.

Molecular Properties

• Compound Name: 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene
• PubChem CID: 172507819
• Molecular Formula: C63H31BN4S2
• Molecular Weight: 918.92 g/mol
• Exact Mass: 918.21
• IUPAC Name: 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene
• SMILES: c1ccc2c(c1)sc1c3c4c(cc12)-n1c2ccccc2c2cccc(c21)B4n1c2c-3cccc2c2c1c1cccc3c1n2C1c2c(cc4c(sc5ccccc54)c2-3)-n2c3ccccc3c3cccc1c32
• InChI: InChI=1S/C63H31BN4S2/c1-5-25-45-31(13-1)35-17-9-21-39-55(35)65(45)47-29-42-33-15-3-7-27-49(33)69-62(42)51-37-19-10-22-40-56(37)67(59(39)53(47)51)60-41-23-11-20-38-52-54-48(30-43-34-16-4-8-28-50(34)70-63(43)52)66-46-26-6-2-14-32(46)36-18-12-24-44(58(36)66)64(54)68(57(38)41)61(40)60/h1-30,59H
• InChIKey: ULKCAWJPKGSZDO-UHFFFAOYSA-N
• XLogP: 15.56
• TPSA: 19.72 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	918.92
LogP ≤ 5	15.56
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 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene?

The IUPAC name of 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene (CID 172507819) is 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene.

What is the SMILES notation for 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene?

The canonical SMILES for 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene is c1ccc2c(c1)sc1c3c4c(cc12)-n1c2ccccc2c2cccc(c21)B4n1c2c-3cccc2c2c1c1cccc3c1n2C1c2c(cc4c(sc5ccccc54)c2-3)-n2c3ccccc3c3cccc1c32.

What is the InChIKey of 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene?

The InChIKey is ULKCAWJPKGSZDO-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H31BN4S2/c1-5-25-45-31(13-1)35-17-9-21-39-55(35)65(45)47-29-42-33-15-3-7-27-49(33)69-62(42)51-37-19-10-22-40-56(37)67(59(39)53(47)51)60-41-23-11-20-38-52-54-48(30-43-34-16-4-8-28-50(34)70-63(43)52)66-46-26-6-2-14-32(46)36-18-12-24-44(58(36)66)64(54)68(57(38)41)61(40)60/h1-30,59H.

What are the key properties of 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene?

26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene has a molecular weight of 918.92 g/mol, XLogP of 15.56, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 26,58-dithia-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.020,25.042,47.051,59.052,57.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17(69),18,20,22,24,27,29,31,33(68),37,39,41(67),42,44,46,49(66),50,52,54,56,59,61,63-hentriacontaene is sourced from PubChem (CID 172507819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).