20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene

C63H31BN4O2 — CID 172508074

About 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene

20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene (PubChem CID 172508074) has the molecular formula C63H31BN4O2 and a molecular weight of 886.78 g/mol. Its IUPAC name is 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene.

Molecular Properties

• Compound Name: 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene
• PubChem CID: 172508074
• Molecular Formula: C63H31BN4O2
• Molecular Weight: 886.78 g/mol
• Exact Mass: 886.25
• IUPAC Name: 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene
• SMILES: c1ccc2c(c1)oc1cc3c4c(c12)-c1cccc2c1n(c1c5cccc6c5n(c21)C1c2c(cc5oc7ccccc7c5c2-6)-n2c5ccccc5c5cccc1c52)B4c1cccc2c4ccccc4n-3c12
• InChI: InChI=1S/C63H31BN4O2/c1-5-25-43-31(13-1)33-17-9-21-39-57(33)65(43)45-29-49-51(35-15-3-7-27-47(35)69-49)53-37-19-10-22-40-58(37)67(61(39)55(45)53)62-41-23-11-20-38-54-52-36-16-4-8-28-48(36)70-50(52)30-46-56(54)64(68(59(38)41)63(40)62)42-24-12-18-34-32-14-2-6-26-44(32)66(46)60(34)42/h1-30,61H
• InChIKey: XAHHRWPJDFVCJN-UHFFFAOYSA-N
• XLogP: 14.62
• TPSA: 46.00 Ų
• H-Bond Acceptors: 6
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	886.78
LogP ≤ 5	14.62
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 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene?

The IUPAC name of 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene (CID 172508074) is 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene.

What is the SMILES notation for 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene?

The canonical SMILES for 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene is c1ccc2c(c1)oc1cc3c4c(c12)-c1cccc2c1n(c1c5cccc6c5n(c21)C1c2c(cc5oc7ccccc7c5c2-6)-n2c5ccccc5c5cccc1c52)B4c1cccc2c4ccccc4n-3c12.

What is the InChIKey of 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene?

The InChIKey is XAHHRWPJDFVCJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C63H31BN4O2/c1-5-25-43-31(13-1)33-17-9-21-39-57(33)65(43)45-29-49-51(35-15-3-7-27-47(35)69-49)53-37-19-10-22-40-58(37)67(61(39)55(45)53)62-41-23-11-20-38-54-52-36-16-4-8-28-48(36)70-50(52)30-46-56(54)64(68(59(38)41)63(40)62)42-24-12-18-34-32-14-2-6-26-44(32)66(46)60(34)42/h1-30,61H.

What are the key properties of 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene?

20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene has a molecular weight of 886.78 g/mol, XLogP of 14.62, 0 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 20,52-dioxa-3,16,35,48-tetraza-4-boraicosacyclo[33.29.1.13,29.14,17.15,9.136,49.137,41.02,34.010,15.019,27.021,26.042,47.051,59.053,58.061,65.016,70.028,69.033,68.048,67.060,66]heptaconta-1(65),2(34),5(70),6,8,10,12,14,17,19(27),21,23,25,28(69),29,31,33(68),37,39,41(67),42,44,46,49,51(59),53,55,57,60(66),61,63-hentriacontaene is sourced from PubChem (CID 172508074), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).