21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene

C66H48B2N4O2 — CID 176650141

About 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene

21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene (PubChem CID 176650141) has the molecular formula C66H48B2N4O2 and a molecular weight of 950.76 g/mol. Its IUPAC name is 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene.

Molecular Properties

• Compound Name: 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene
• PubChem CID: 176650141
• Molecular Formula: C66H48B2N4O2
• Molecular Weight: 950.76 g/mol
• Exact Mass: 950.40
• IUPAC Name: 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene
• SMILES: CC(C)(C)c1ccc2c(c1)B1c3c(c4c5c(c3-n3c6c1cccc6c1c3c3ccccc3n1-c1ccccc1)Oc1ccc(C(C)(C)C)cc1B5c1cccc3c1n-4c1c4ccccc4n(-c4ccccc4)c31)O2
• InChI: InChI=1S/C66H48B2N4O2/c1-65(2,3)37-31-33-51-47(35-37)67-45-27-17-25-43-55(45)71(57-41-23-13-15-29-49(41)69(59(43)57)39-19-9-7-10-20-39)61-53(67)63(73-51)62-54-64(61)74-52-34-32-38(66(4,5)6)36-48(52)68(54)46-28-18-26-44-56(46)72(62)58-42-24-14-16-30-50(42)70(60(44)58)40-21-11-8-12-22-40/h7-36H,1-6H3
• InChIKey: CBIINCFNTYCEDL-UHFFFAOYSA-N
• XLogP: 12.23
• TPSA: 38.18 Ų
• H-Bond Acceptors: 6
• Rotatable Bonds: 2
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	950.76
LogP ≤ 5	12.23
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 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene?

The IUPAC name of 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene (CID 176650141) is 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene.

What is the SMILES notation for 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene?

The canonical SMILES for 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene is CC(C)(C)c1ccc2c(c1)B1c3c(c4c5c(c3-n3c6c1cccc6c1c3c3ccccc3n1-c1ccccc1)Oc1ccc(C(C)(C)C)cc1B5c1cccc3c1n-4c1c4ccccc4n(-c4ccccc4)c31)O2.

What is the InChIKey of 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene?

The InChIKey is CBIINCFNTYCEDL-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H48B2N4O2/c1-65(2,3)37-31-33-51-47(35-37)67-45-27-17-25-43-55(45)71(57-41-23-13-15-29-49(41)69(59(43)57)39-19-9-7-10-20-39)61-53(67)63(73-51)62-54-64(61)74-52-34-32-38(66(4,5)6)36-48(52)68(54)46-28-18-26-44-56(46)72(62)58-42-24-14-16-30-50(42)70(60(44)58)40-21-11-8-12-22-40/h7-36H,1-6H3.

What are the key properties of 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene?

21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene has a molecular weight of 950.76 g/mol, XLogP of 12.23, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for 21,46-ditert-butyl-11,36-diphenyl-25,50-dioxa-3,11,28,36-tetraza-18,43-diborapentadecacyclo[25.23.1.12,18.13,13.128,38.04,12.05,10.019,24.029,37.030,35.043,51.044,49.017,54.026,53.042,52]tetrapentaconta-1(51),2(53),4(12),5,7,9,13,15,17(54),19(24),20,22,26,29(37),30,32,34,38,40,42(52),44(49),45,47-tricosaene is sourced from PubChem (CID 176650141), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).