7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene

C58H42B2N4 — CID 172507878

About 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene

7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene (PubChem CID 172507878) has the molecular formula C58H42B2N4 and a molecular weight of 816.63 g/mol. Its IUPAC name is 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene.

Molecular Properties

• Compound Name: 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene
• PubChem CID: 172507878
• Molecular Formula: C58H42B2N4
• Molecular Weight: 816.63 g/mol
• Exact Mass: 816.36
• IUPAC Name: 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene
• SMILES: CC(C)(C)c1cc2c3ccccc3n3c2c2c1-c1cccc4c1n(c1c5ccc(C(C)(C)C)c6c5n(c41)B1c4ccccc4-n4c5ccccc5c5ccc-6c1c54)B2c1ccccc1-3
• InChI: InChI=1S/C58H42B2N4/c1-57(2,3)39-29-28-37-52-48(39)34-27-26-33-31-16-7-11-22-43(31)61-45-24-13-9-20-41(45)59(49(34)53(33)61)64(52)55-36-19-15-18-35-47-40(58(4,5)6)30-38-32-17-8-12-23-44(32)62-46-25-14-10-21-42(46)60(50(47)54(38)62)63(51(35)36)56(37)55/h7-30H,1-6H3
• InChIKey: GUAOPULZHNXIPK-UHFFFAOYSA-N
• XLogP: 11.43
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	816.63
LogP ≤ 5	11.43
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene?

The IUPAC name of 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene (CID 172507878) is 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene.

What is the SMILES notation for 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene?

The canonical SMILES for 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene is CC(C)(C)c1cc2c3ccccc3n3c2c2c1-c1cccc4c1n(c1c5ccc(C(C)(C)C)c6c5n(c41)B1c4ccccc4-n4c5ccccc5c5ccc-6c1c54)B2c1ccccc1-3.

What is the InChIKey of 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene?

The InChIKey is GUAOPULZHNXIPK-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H42B2N4/c1-57(2,3)39-29-28-37-52-48(39)34-27-26-33-31-16-7-11-22-43(31)61-45-24-13-9-20-41(45)59(49(34)53(33)61)64(52)55-36-19-15-18-35-47-40(58(4,5)6)30-38-32-17-8-12-23-44(32)62-46-25-14-10-21-42(46)60(50(47)54(38)62)63(51(35)36)56(37)55/h7-30H,1-6H3.

What are the key properties of 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene?

7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene has a molecular weight of 816.63 g/mol, XLogP of 11.43, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 7,35-ditert-butyl-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),5,7,9,11,13,15,17,20,22,24,29(53),30,32,34,36,38,40,42,45,47,49,51,55-pentacosaene is sourced from PubChem (CID 172507878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).