15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene

C60H47BN2S — CID 174133268

About 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene

15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene (PubChem CID 174133268) has the molecular formula C60H47BN2S and a molecular weight of 838.93 g/mol. Its IUPAC name is 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene.

Molecular Properties

• Compound Name: 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene
• PubChem CID: 174133268
• Molecular Formula: C60H47BN2S
• Molecular Weight: 838.93 g/mol
• Exact Mass: 838.36
• IUPAC Name: 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene
• SMILES: CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6c(c52)C(C)(C)c2ccccc2-6)-c2cccc5c6sc7ccccc7c6n3c25)-c2ccccc2C4(C)C)c(-c2ccccc2)c1
• InChI: InChI=1S/C60H47BN2S/c1-58(2,3)35-28-29-49(41(30-35)34-18-9-8-10-19-34)62-50-33-47-42(36-20-11-14-25-45(36)59(47,4)5)32-48(50)61-53-44(31-43-37-21-12-15-26-46(37)60(6,7)52(43)56(53)62)38-23-17-24-40-54(38)63(61)55-39-22-13-16-27-51(39)64-57(40)55/h8-33H,1-7H3
• InChIKey: GGQXJXOBJUTLNE-UHFFFAOYSA-N
• XLogP: 15.00
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	838.93
LogP ≤ 5	15.00
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 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene?

The IUPAC name of 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene (CID 174133268) is 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene.

What is the SMILES notation for 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene?

The canonical SMILES for 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene is CC(C)(C)c1ccc(N2c3cc4c(cc3B3c5c(cc6c(c52)C(C)(C)c2ccccc2-6)-c2cccc5c6sc7ccccc7c6n3c25)-c2ccccc2C4(C)C)c(-c2ccccc2)c1.

What is the InChIKey of 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene?

The InChIKey is GGQXJXOBJUTLNE-UHFFFAOYSA-N. The full InChI is InChI=1S/C60H47BN2S/c1-58(2,3)35-28-29-49(41(30-35)34-18-9-8-10-19-34)62-50-33-47-42(36-20-11-14-25-45(36)59(47,4)5)32-48(50)61-53-44(31-43-37-21-12-15-26-46(37)60(6,7)52(43)56(53)62)38-23-17-24-40-54(38)63(61)55-39-22-13-16-27-51(39)64-57(40)55/h8-33H,1-7H3.

What are the key properties of 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene?

15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene has a molecular weight of 838.93 g/mol, XLogP of 15.00, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-(4-tert-butyl-2-phenylphenyl)-11,11,18,18-tetramethyl-34-thia-15,42-diaza-1-boradodecacyclo[25.15.1.128,32.02,14.04,12.05,10.016,43.017,25.019,24.033,41.035,40.042,44]tetratetraconta-2,4(12),5,7,9,13,16(43),17(25),19,21,23,26,28,30,32(44),33(41),35,37,39-nonadecaene is sourced from PubChem (CID 174133268), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).