tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate

C82H50B2N4O8 — CID 172507817

About tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate

tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate (PubChem CID 172507817) has the molecular formula C82H50B2N4O8 and a molecular weight of 1240.95 g/mol. Its IUPAC name is tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate.

Molecular Properties

• Compound Name: tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate
• PubChem CID: 172507817
• Molecular Formula: C82H50B2N4O8
• Molecular Weight: 1240.95 g/mol
• Exact Mass: 1240.38
• IUPAC Name: tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate
• SMILES: O=C(OCc1ccccc1)c1ccc2c(c1)B1c3c(ccc4c5cc(C(=O)OCc6ccccc6)ccc5n-2c34)-c2cccc3c2n1c1c2cccc4c2n(c31)B1c2cc(C(=O)OCc3ccccc3)ccc2-n2c3ccc(C(=O)OCc5ccccc5)cc3c3ccc-4c1c32
• InChI: InChI=1S/C82H50B2N4O8/c89-79(93-43-47-15-5-1-6-16-47)51-27-35-67-63(39-51)59-33-31-55-57-23-13-25-61-73(57)87(83-65-41-53(29-37-69(65)85(67)75(59)71(55)83)81(91)95-45-49-19-9-3-10-20-49)77-62-26-14-24-58-56-32-34-60-64-40-52(80(90)94-44-48-17-7-2-8-18-48)28-36-68(64)86-70-38-30-54(82(92)96-46-50-21-11-4-12-22-50)42-66(70)84(72(56)76(60)86)88(74(58)62)78(61)77/h1-42H,43-46H2
• InChIKey: GYTVTIVQJJMJQU-UHFFFAOYSA-N
• XLogP: 14.27
• TPSA: 124.92 Ų
• H-Bond Acceptors: 12
• Rotatable Bonds: 12
• Heavy Atoms: 96
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1240.95
LogP ≤ 5	14.27
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate?

The IUPAC name of tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate (CID 172507817) is tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate.

What is the SMILES notation for tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate?

The canonical SMILES for tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate is O=C(OCc1ccccc1)c1ccc2c(c1)B1c3c(ccc4c5cc(C(=O)OCc6ccccc6)ccc5n-2c34)-c2cccc3c2n1c1c2cccc4c2n(c31)B1c2cc(C(=O)OCc3ccccc3)ccc2-n2c3ccc(C(=O)OCc5ccccc5)cc3c3ccc-4c1c32.

What is the InChIKey of tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate?

The InChIKey is GYTVTIVQJJMJQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C82H50B2N4O8/c89-79(93-43-47-15-5-1-6-16-47)51-27-35-67-63(39-51)59-33-31-55-57-23-13-25-61-73(57)87(83-65-41-53(29-37-69(65)85(67)75(59)71(55)83)81(91)95-45-49-19-9-3-10-20-49)77-62-26-14-24-58-56-32-34-60-64-40-52(80(90)94-44-48-17-7-2-8-18-48)28-36-68(64)86-70-38-30-54(82(92)96-46-50-21-11-4-12-22-50)42-66(70)84(72(56)76(60)86)88(74(58)62)78(61)77/h1-42H,43-46H2.

What are the key properties of tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate?

tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate has a molecular weight of 1240.95 g/mol, XLogP of 14.27, 12 rotatable bonds, 0 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for tetrabenzyl 2,19,27,44-tetraza-1,26-diborahexadecacyclo[35.13.2.29,12.12,29.14,27.03,28.010,26.011,19.013,18.020,25.034,51.038,43.044,52.045,50.08,54.033,53]hexapentaconta-3(28),4(54),5,7,9,11,13(18),14,16,20(25),21,23,29(53),30,32,34(51),35,37(52),38(43),39,41,45(50),46,48,55-pentacosaene-15,23,40,48-tetracarboxylate is sourced from PubChem (CID 172507817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).