4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene

C58H77BN2 — CID 166014960

About 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene

4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene (PubChem CID 166014960) has the molecular formula C58H77BN2 and a molecular weight of 813.08 g/mol. Its IUPAC name is 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene.

Molecular Properties

• Compound Name: 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene
• PubChem CID: 166014960
• Molecular Formula: C58H77BN2
• Molecular Weight: 813.08 g/mol
• Exact Mass: 812.62
• IUPAC Name: 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene
• SMILES: CC(C)(C)c1cc2c3c(c1)C1(C)C4CCCCC4C4CCCCC4C1(C)N3c1cccc3c1B2c1cc(C(C)(C)C)cc2c1N3C1(C)C3CCCCC3C3CCCCC3C21C
• InChI: InChI=1S/C58H77BN2/c1-53(2,3)34-30-44-51-46(32-34)59-47-33-35(54(4,5)6)31-45-52(47)61(58(10)43-27-18-14-23-39(43)37-21-12-16-25-41(37)56(45,58)8)49-29-19-28-48(50(49)59)60(51)57(9)42-26-17-13-22-38(42)36-20-11-15-24-40(36)55(44,57)7/h19,28-33,36-43H,11-18,20-27H2,1-10H3
• InChIKey: FYNAQVBZZASOQB-UHFFFAOYSA-N
• XLogP: 13.01
• TPSA: 6.48 Ų
• H-Bond Acceptors: 2
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	813.08
LogP ≤ 5	13.01
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene?

The IUPAC name of 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene (CID 166014960) is 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene.

What is the SMILES notation for 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene?

The canonical SMILES for 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene is CC(C)(C)c1cc2c3c(c1)C1(C)C4CCCCC4C4CCCCC4C1(C)N3c1cccc3c1B2c1cc(C(C)(C)C)cc2c1N3C1(C)C3CCCCC3C3CCCCC3C21C.

What is the InChIKey of 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene?

The InChIKey is FYNAQVBZZASOQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H77BN2/c1-53(2,3)34-30-44-51-46(32-34)59-47-33-35(54(4,5)6)31-45-52(47)61(58(10)43-27-18-14-23-39(43)37-21-12-16-25-41(37)56(45,58)8)49-29-19-28-48(50(49)59)60(51)57(9)42-26-17-13-22-38(42)36-20-11-15-24-40(36)55(44,57)7/h19,28-33,36-43H,11-18,20-27H2,1-10H3.

What are the key properties of 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene?

4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene has a molecular weight of 813.08 g/mol, XLogP of 13.01, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,44-ditert-butyl-7,20,28,41-tetramethyl-21,27-diaza-1-boratridecacyclo[24.20.1.12,6.127,42.07,20.08,13.014,19.022,47.028,41.029,34.035,40.021,49.046,48]nonatetraconta-2,4,6(49),22(47),23,25,42(48),43,45-nonaene is sourced from PubChem (CID 166014960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).