30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene

C58H45BN2S — CID 174121764

About 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene

30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene (PubChem CID 174121764) has the molecular formula C58H45BN2S and a molecular weight of 812.89 g/mol. Its IUPAC name is 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene.

Molecular Properties

• Compound Name: 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene
• PubChem CID: 174121764
• Molecular Formula: C58H45BN2S
• Molecular Weight: 812.89 g/mol
• Exact Mass: 812.34
• IUPAC Name: 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)-c2ccccc2C6(C)C)cc1
• InChI: InChI=1S/C58H45BN2S/c1-56(2,3)32-20-22-33(23-21-32)61-50-28-40-35-15-9-12-18-45(35)57(4,5)46(40)27-42(50)37-24-25-38-41-26-39-34-14-8-11-17-44(34)58(6,7)47(39)30-49(41)60-51-29-43-36-16-10-13-19-52(36)62-53(43)31-48(51)59(61)54(37)55(38)60/h8-31H,1-7H3
• InChIKey: YWYYJYOPGZJORF-UHFFFAOYSA-N
• XLogP: 14.30
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	812.89
LogP ≤ 5	14.30
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)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

The IUPAC name of 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene (CID 174121764) is 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene.

What is the SMILES notation for 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

The canonical SMILES for 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene is CC(C)(C)c1ccc(N2B3c4cc5sc6ccccc6c5cc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)-c2ccccc2C4(C)C)-c2ccccc2C6(C)C)cc1.

What is the InChIKey of 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

The InChIKey is YWYYJYOPGZJORF-UHFFFAOYSA-N. The full InChI is InChI=1S/C58H45BN2S/c1-56(2,3)32-20-22-33(23-21-32)61-50-28-40-35-15-9-12-18-45(35)57(4,5)46(40)27-42(50)37-24-25-38-41-26-39-34-14-8-11-17-44(34)58(6,7)47(39)30-49(41)60-51-29-43-36-16-10-13-19-52(36)62-53(43)31-48(51)59(61)54(37)55(38)60/h8-31H,1-7H3.

What are the key properties of 30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene?

30-(4-tert-butylphenyl)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene has a molecular weight of 812.89 g/mol, XLogP of 14.30, 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)-11,11,40,40-tetramethyl-25-thia-15,30-diaza-29-boratridecacyclo[27.17.2.02,14.04,12.05,10.015,47.016,28.018,26.019,24.031,43.033,41.034,39.044,48]octatetraconta-1(47),2,4(12),5,7,9,13,16,18(26),19,21,23,27,31,33(41),34,36,38,42,44(48),45-henicosaene is sourced from PubChem (CID 174121764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).