30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene

C66H59BN2S — CID 174121788

About 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene

30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene (PubChem CID 174121788) has the molecular formula C66H59BN2S and a molecular weight of 923.09 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene
• PubChem CID: 174121788
• Molecular Formula: C66H59BN2S
• Molecular Weight: 923.09 g/mol
• Exact Mass: 922.45
• IUPAC Name: 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C66H59BN2S/c1-62(2,3)36-20-22-37(23-21-36)69-56-31-44-43-29-52-53(64(6,7)27-26-63(52,4)5)33-50(43)66(10,11)49(44)30-46(56)40-24-25-41-45-28-42-38-16-12-14-18-48(38)65(8,9)51(42)34-55(45)68-57-32-47-39-17-13-15-19-58(39)70-59(47)35-54(57)67(69)60(40)61(41)68/h12-25,28-35H,26-27H2,1-11H3
• InChIKey: FBPPDJPDHSNLHY-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 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene (CID 174121788) is 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)-c2cc3c(cc2C4(C)C)C(C)(C)CCC3(C)C)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene?

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

What are the key properties of 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene?

30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-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 30-(4-tert-butylphenyl)-11,11,37,37,40,40,44,44-octamethyl-25-thia-15,30-diaza-29-boratetradecacyclo[27.21.2.02,14.04,12.05,10.015,51.016,28.018,26.019,24.031,47.033,45.034,43.036,41.048,52]dopentaconta-1(51),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(45),34,36(41),42,46,48(52),49-henicosaene is sourced from PubChem (CID 174121788), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).