4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene

C66H41BN2 — CID 172522374

About 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene

4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene (PubChem CID 172522374) has the molecular formula C66H41BN2 and a molecular weight of 872.88 g/mol. Its IUPAC name is 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene.

Molecular Properties

• Compound Name: 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene
• PubChem CID: 172522374
• Molecular Formula: C66H41BN2
• Molecular Weight: 872.88 g/mol
• Exact Mass: 872.34
• IUPAC Name: 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene
• SMILES: c1ccc(-c2cc3c4c(c2)c2ccccc2c2ccccc2c2ccccc2n4-c2cccc4c2B3c2cc(-c3ccccc3)cc3c5ccccc5c5ccccc5c5ccccc5n-4c23)cc1
• InChI: InChI=1S/C66H41BN2/c1-3-20-42(21-4-1)44-38-56-52-30-13-9-26-48(52)46-24-7-11-28-50(46)54-32-15-17-34-60(54)68-62-36-19-37-63-64(62)67(58(40-44)65(56)68)59-41-45(43-22-5-2-6-23-43)39-57-53-31-14-10-27-49(53)47-25-8-12-29-51(47)55-33-16-18-35-61(55)69(63)66(57)59/h1-41H
• InChIKey: HSQCVLIQCLRVEK-UHFFFAOYSA-N
• XLogP: 15.22
• TPSA: 9.86 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 2
• Heavy Atoms: 69
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	872.88
LogP ≤ 5	15.22
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 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene?

The IUPAC name of 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene (CID 172522374) is 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene.

What is the SMILES notation for 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene?

The canonical SMILES for 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene is c1ccc(-c2cc3c4c(c2)c2ccccc2c2ccccc2c2ccccc2n4-c2cccc4c2B3c2cc(-c3ccccc3)cc3c5ccccc5c5ccccc5c5ccccc5n-4c23)cc1.

What is the InChIKey of 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene?

The InChIKey is HSQCVLIQCLRVEK-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H41BN2/c1-3-20-42(21-4-1)44-38-56-52-30-13-9-26-48(52)46-24-7-11-28-50(46)54-32-15-17-34-60(54)68-62-36-19-37-63-64(62)67(58(40-44)65(56)68)59-41-45(43-22-5-2-6-23-43)39-57-53-31-14-10-27-49(53)47-25-8-12-29-51(47)55-33-16-18-35-61(55)69(63)66(57)59/h1-41H.

What are the key properties of 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene?

4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene has a molecular weight of 872.88 g/mol, XLogP of 15.22, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4,52-diphenyl-25,31-diaza-1-boratridecacyclo[28.24.1.12,6.131,50.07,12.013,18.019,24.026,55.032,37.038,43.044,49.025,57.054,56]heptapentaconta-2,4,6(57),7,9,11,13,15,17,19,21,23,26(55),27,29,32,34,36,38,40,42,44,46,48,50(56),51,53-heptacosaene is sourced from PubChem (CID 172522374), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).