13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene

C72H53B3N4O — CID 161403700

About 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene

13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene (PubChem CID 161403700) has the molecular formula C72H53B3N4O and a molecular weight of 1022.68 g/mol. Its IUPAC name is 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene.

Molecular Properties

• Compound Name: 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene
• PubChem CID: 161403700
• Molecular Formula: C72H53B3N4O
• Molecular Weight: 1022.68 g/mol
• Exact Mass: 1022.45
• IUPAC Name: 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene
• SMILES: CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2ccc4oc5ccccc5c4c2N2c4ccccc4B4c5ccccc5N(c5ccccc5)c5cc(c1c2c54)N3c1ccccc1
• InChI: InChI=1S/C72H53B3N4O/c1-44(2)49-30-22-31-50(45(3)4)68(49)74-53-33-16-18-35-58(53)76(46-23-8-5-9-24-46)61-42-62-57(41-56(61)74)75-55-39-40-66-67(51-29-14-21-38-65(51)80-66)71(55)79-60-37-20-17-34-54(60)73-52-32-15-19-36-59(52)77(47-25-10-6-11-26-47)63-43-64(70(75)72(79)69(63)73)78(62)48-27-12-7-13-28-48/h5-45H,1-4H3
• InChIKey: VSGHQZCGODXFNO-UHFFFAOYSA-N
• XLogP: 12.83
• TPSA: 26.10 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 6
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1022.68
LogP ≤ 5	12.83
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene?

The IUPAC name of 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene (CID 161403700) is 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene.

What is the SMILES notation for 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene?

The canonical SMILES for 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene is CC(C)c1cccc(C(C)C)c1B1c2ccccc2N(c2ccccc2)c2cc3c(cc21)B1c2ccc4oc5ccccc5c4c2N2c4ccccc4B4c5ccccc5N(c5ccccc5)c5cc(c1c2c54)N3c1ccccc1.

What is the InChIKey of 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene?

The InChIKey is VSGHQZCGODXFNO-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H53B3N4O/c1-44(2)49-30-22-31-50(45(3)4)68(49)74-53-33-16-18-35-58(53)76(46-23-8-5-9-24-46)61-42-62-57(41-56(61)74)75-55-39-40-66-67(51-29-14-21-38-65(51)80-66)71(55)79-60-37-20-17-34-54(60)73-52-32-15-19-36-59(52)77(47-25-10-6-11-26-47)63-43-64(70(75)72(79)69(63)73)78(62)48-27-12-7-13-28-48/h5-45H,1-4H3.

What are the key properties of 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene?

13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene has a molecular weight of 1022.68 g/mol, XLogP of 12.83, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 13-[2,6-di(propan-2-yl)phenyl]-2,6,45-triphenyl-22-oxa-2,6,31,45-tetraza-13,17,38-triboratridecacyclo[44.3.1.03,16.05,14.07,12.017,49.018,30.021,29.023,28.031,48.032,37.038,47.039,44]pentaconta-1(49),3(16),4,7,9,11,14,18(30),19,21(29),23,25,27,32,34,36,39,41,43,46(50),47-henicosaene is sourced from PubChem (CID 161403700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).