40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene

C72H48B2N4 — CID 168775698

About 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene

40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene (PubChem CID 168775698) has the molecular formula C72H48B2N4 and a molecular weight of 990.83 g/mol. Its IUPAC name is 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene.

Molecular Properties

• Compound Name: 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene
• PubChem CID: 168775698
• Molecular Formula: C72H48B2N4
• Molecular Weight: 990.83 g/mol
• Exact Mass: 990.41
• IUPAC Name: 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene
• SMILES: Cc1cc(C)c(-c2cc3c4c5c2c2ccccc2n5-c2cc5c(cc2B4n2c4ccccc4c4cccc-3c42)B2c3c(cc(-c4c(C)cc(C)cc4C)c4c6ccccc6n-5c34)-c3cccc4c5ccccc5n2c34)c(C)c1
• InChI: InChI=1S/C72H48B2N4/c1-37-29-39(3)63(40(4)30-37)53-33-51-47-23-15-21-45-43-17-7-13-27-59(43)77(69(45)47)73-55-35-56-62(36-61(55)75-57-25-11-9-19-49(57)65(53)71(75)67(51)73)76-58-26-12-10-20-50(58)66-54(64-41(5)31-38(2)32-42(64)6)34-52-48-24-16-22-46-44-18-8-14-28-60(44)78(70(46)48)74(56)68(52)72(66)76/h7-36H,1-6H3
• InChIKey: JIJIASFRPCDJBB-UHFFFAOYSA-N
• XLogP: 15.18
• TPSA: 19.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	990.83
LogP ≤ 5	15.18
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 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene?

The IUPAC name of 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene (CID 168775698) is 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene.

What is the SMILES notation for 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene?

The canonical SMILES for 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene is Cc1cc(C)c(-c2cc3c4c5c2c2ccccc2n5-c2cc5c(cc2B4n2c4ccccc4c4cccc-3c42)B2c3c(cc(-c4c(C)cc(C)cc4C)c4c6ccccc6n-5c34)-c3cccc4c5ccccc5n2c34)c(C)c1.

What is the InChIKey of 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene?

The InChIKey is JIJIASFRPCDJBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C72H48B2N4/c1-37-29-39(3)63(40(4)30-37)53-33-51-47-23-15-21-45-43-17-7-13-27-59(43)77(69(45)47)73-55-35-56-62(36-61(55)75-57-25-11-9-19-49(57)65(53)71(75)67(51)73)76-58-26-12-10-20-50(58)66-54(64-41(5)31-38(2)32-42(64)6)34-52-48-24-16-22-46-44-18-8-14-28-60(44)78(70(46)48)74(56)68(52)72(66)76/h7-36H,1-6H3.

What are the key properties of 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene?

40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene has a molecular weight of 990.83 g/mol, XLogP of 15.18, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 40,58-bis(2,4,6-trimethylphenyl)-6,28,32,54-tetraza-1,5-diboraheptadecacyclo[30.22.2.218,21.16,13.143,47.02,31.04,29.05,19.07,12.020,28.022,27.033,38.039,56.042,55.048,53.017,60.054,57]hexaconta-2(31),3,7,9,11,13(60),14,16,18(59),19,21(58),22,24,26,29,33,35,37,39,41,43,45,47(57),48,50,52,55-heptacosaene is sourced from PubChem (CID 168775698), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).