4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene

C66H59BN4 — CID 156855255

About 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene

4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene (PubChem CID 156855255) has the molecular formula C66H59BN4 and a molecular weight of 919.04 g/mol. Its IUPAC name is 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene.

Molecular Properties

• Compound Name: 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene
• PubChem CID: 156855255
• Molecular Formula: C66H59BN4
• Molecular Weight: 919.04 g/mol
• Exact Mass: 918.48
• IUPAC Name: 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene
• SMILES: Cc1cccc(C)c1-c1cc2c3c(c1)n1c4ccccc4c(CC(C)(C)C)c1n3-c1cc(-c3ccccc3)cc3c1B2c1cc(-c2c(C)cccc2C)cc2c1n-3c1c(CC(C)(C)C)c3ccccc3n21
• InChI: InChI=1S/C66H59BN4/c1-38-20-18-21-39(2)58(38)44-30-50-61-56(34-44)68-52-28-16-14-26-46(52)48(36-65(5,6)7)63(68)70(61)54-32-43(42-24-12-11-13-25-42)33-55-60(54)67(50)51-31-45(59-40(3)22-19-23-41(59)4)35-57-62(51)71(55)64-49(37-66(8,9)10)47-27-15-17-29-53(47)69(57)64/h11-35H,36-37H2,1-10H3
• InChIKey: FBFQIZMCHMBHFB-UHFFFAOYSA-N
• XLogP: 14.94
• TPSA: 18.68 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	919.04
LogP ≤ 5	14.94
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 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene?

The IUPAC name of 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene (CID 156855255) is 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene.

What is the SMILES notation for 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene?

The canonical SMILES for 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene is Cc1cccc(C)c1-c1cc2c3c(c1)n1c4ccccc4c(CC(C)(C)C)c1n3-c1cc(-c3ccccc3)cc3c1B2c1cc(-c2c(C)cccc2C)cc2c1n-3c1c(CC(C)(C)C)c3ccccc3n21.

What is the InChIKey of 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene?

The InChIKey is FBFQIZMCHMBHFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BN4/c1-38-20-18-21-39(2)58(38)44-30-50-61-56(34-44)68-52-28-16-14-26-46(52)48(36-65(5,6)7)63(68)70(61)54-32-43(42-24-12-11-13-25-42)33-55-60(54)67(50)51-31-45(59-40(3)22-19-23-41(59)4)35-57-62(51)71(55)64-49(37-66(8,9)10)47-27-15-17-29-53(47)69(57)64/h11-35H,36-37H2,1-10H3.

What are the key properties of 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene?

4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene has a molecular weight of 919.04 g/mol, XLogP of 14.94, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,34-bis(2,6-dimethylphenyl)-14,24-bis(2,2-dimethylpropyl)-19-phenyl-7,16,22,31-tetraza-1-boraundecacyclo[19.15.1.12,6.122,32.07,15.08,13.017,37.023,31.025,30.016,39.036,38]nonatriaconta-2,4,6(39),8,10,12,14,17,19,21(37),23,25,27,29,32(38),33,35-heptadecaene is sourced from PubChem (CID 156855255), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).