50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene

C66H59BN2S — CID 174120668

About 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene

50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene (PubChem CID 174120668) has the molecular formula C66H59BN2S and a molecular weight of 923.09 g/mol. Its IUPAC name is 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene.

Molecular Properties

• Compound Name: 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene
• PubChem CID: 174120668
• Molecular Formula: C66H59BN2S
• Molecular Weight: 923.09 g/mol
• Exact Mass: 922.45
• IUPAC Name: 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8sc9ccccc9c8c(c3c64)-c3cc4c(cc32)-c2ccccc2C4(C)C)C(C)(C)CCC7(C)C)-c2ccccc2C5(C)C)cc1
• InChI: InChI=1S/C66H59BN2S/c1-62(2,3)36-24-26-37(27-25-36)69-53-32-41-38-18-12-15-21-45(38)65(8,9)47(41)30-44(53)56-57-40-20-14-17-23-55(40)70-61(57)58-43-31-49-50(64(6,7)29-28-63(49,4)5)35-52(43)68-54-33-42-39-19-13-16-22-46(39)66(10,11)48(42)34-51(54)67(69)59(56)60(58)68/h12-27,30-35H,28-29H2,1-11H3
• InChIKey: HGRFEOLPFLMFBS-UHFFFAOYSA-N
• XLogP: 16.65
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	923.09
LogP ≤ 5	16.65
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene?

The IUPAC name of 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene (CID 174120668) is 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene.

What is the SMILES notation for 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene?

The canonical SMILES for 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6c8sc9ccccc9c8c(c3c64)-c3cc4c(cc32)-c2ccccc2C4(C)C)C(C)(C)CCC7(C)C)-c2ccccc2C5(C)C)cc1.

What is the InChIKey of 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene?

The InChIKey is HGRFEOLPFLMFBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C66H59BN2S/c1-62(2,3)36-24-26-37(27-25-36)69-53-32-41-38-18-12-15-21-45(38)65(8,9)47(41)30-44(53)56-57-40-20-14-17-23-55(40)70-61(57)58-43-31-49-50(64(6,7)29-28-63(49,4)5)35-52(43)68-54-33-42-39-19-13-16-22-46(39)66(10,11)48(42)34-51(54)67(69)59(56)60(58)68/h12-27,30-35H,28-29H2,1-11H3.

What are the key properties of 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene?

50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene has a molecular weight of 923.09 g/mol, XLogP of 16.65, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 50-(4-tert-butylphenyl)-5,5,19,19,22,22,40,40-octamethyl-28-thia-15,50-diaza-1-boratetradecacyclo[24.24.2.02,14.04,12.06,11.015,52.016,25.018,23.027,35.029,34.036,51.037,49.039,47.041,46]dopentaconta-2,4(12),6,8,10,13,16,18(23),24,26(52),27(35),29,31,33,36(51),37,39(47),41,43,45,48-henicosaene is sourced from PubChem (CID 174120668), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).