16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene

C57H51BN2S — CID 174121907

About 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene

16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene (PubChem CID 174121907) has the molecular formula C57H51BN2S and a molecular weight of 806.93 g/mol. Its IUPAC name is 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene.

Molecular Properties

• Compound Name: 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene
• PubChem CID: 174121907
• Molecular Formula: C57H51BN2S
• Molecular Weight: 806.93 g/mol
• Exact Mass: 806.39
• IUPAC Name: 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)c2ccccc2-7)sc2ccccc25)cc1
• InChI: InChI=1S/C57H51BN2S/c1-54(2,3)32-18-20-33(21-19-32)60-48-30-45-44(55(4,5)24-25-56(45,6)7)27-39(48)36-22-23-37-40-26-43-38(34-14-10-12-16-42(34)57(43,8)9)29-47(40)59-49-31-51-41(35-15-11-13-17-50(35)61-51)28-46(49)58(60)52(36)53(37)59/h10-23,26-31H,24-25H2,1-9H3
• InChIKey: RMENLOVOSDXARL-UHFFFAOYSA-N
• XLogP: 14.34
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 61
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	806.93
LogP ≤ 5	14.34
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 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene?

The IUPAC name of 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene (CID 174121907) is 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene.

What is the SMILES notation for 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene?

The canonical SMILES for 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4-n4c6cc7c(cc6c6ccc(c3c64)-c3cc4c(cc32)C(C)(C)CCC4(C)C)C(C)(C)c2ccccc2-7)sc2ccccc25)cc1.

What is the InChIKey of 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene?

The InChIKey is RMENLOVOSDXARL-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H51BN2S/c1-54(2,3)32-18-20-33(21-19-32)60-48-30-45-44(55(4,5)24-25-56(45,6)7)27-39(48)36-22-23-37-40-26-43-38(34-14-10-12-16-42(34)57(43,8)9)29-47(40)59-49-31-51-41(35-15-11-13-17-50(35)61-51)28-46(49)58(60)52(36)53(37)59/h10-23,26-31H,24-25H2,1-9H3.

What are the key properties of 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene?

16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene has a molecular weight of 806.93 g/mol, XLogP of 14.34, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 16-(4-tert-butylphenyl)-20,20,23,23,34,34-hexamethyl-5-thia-1,16-diaza-15-boradodecacyclo[25.16.2.02,14.04,12.06,11.015,45.017,26.019,24.030,44.031,43.033,41.035,40]pentatetraconta-2,4(12),6,8,10,13,17,19(24),25,27(45),28,30(44),31,33(41),35,37,39,42-octadecaene is sourced from PubChem (CID 174121907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).