41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene

C61H59BN2S — CID 174121863

About 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene

41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene (PubChem CID 174121863) has the molecular formula C61H59BN2S and a molecular weight of 863.04 g/mol. Its IUPAC name is 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene.

Molecular Properties

• Compound Name: 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene
• PubChem CID: 174121863
• Molecular Formula: C61H59BN2S
• Molecular Weight: 863.04 g/mol
• Exact Mass: 862.45
• IUPAC Name: 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)C(C)(C)c2ccccc2-6)cc1
• InChI: InChI=1S/C61H59BN2S/c1-57(2,3)34-17-20-36(21-18-34)64-52-33-54-43(44-30-47-48(32-53(44)65-54)60(9,10)26-25-59(47,7)8)28-41(52)38-22-23-39-42-29-46-40(37-15-13-14-16-45(37)61(46,11)12)31-51(42)63-50-24-19-35(58(4,5)6)27-49(50)62(64)55(38)56(39)63/h13-24,27-33H,25-26H2,1-12H3
• InChIKey: VXMLEHSOSAIBOP-UHFFFAOYSA-N
• XLogP: 15.64
• TPSA: 8.17 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 1
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	863.04
LogP ≤ 5	15.64
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 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene?

The IUPAC name of 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene (CID 174121863) is 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene.

What is the SMILES notation for 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene?

The canonical SMILES for 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene is CC(C)(C)c1ccc(N2B3c4cc(C(C)(C)C)ccc4-n4c5cc6c(cc5c5ccc(c3c54)-c3cc4c(cc32)sc2cc3c(cc24)C(C)(C)CCC3(C)C)C(C)(C)c2ccccc2-6)cc1.

What is the InChIKey of 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene?

The InChIKey is VXMLEHSOSAIBOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H59BN2S/c1-57(2,3)34-17-20-36(21-18-34)64-52-33-54-43(44-30-47-48(32-53(44)65-54)60(9,10)26-25-59(47,7)8)28-41(52)38-22-23-39-42-29-46-40(37-15-13-14-16-45(37)61(46,11)12)31-51(42)63-50-24-19-35(58(4,5)6)27-49(50)62(64)55(38)56(39)63/h13-24,27-33H,25-26H2,1-12H3.

What are the key properties of 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene?

41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene has a molecular weight of 863.04 g/mol, XLogP of 15.64, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 41-tert-butyl-2-(4-tert-butylphenyl)-10,10,13,13,27,27-hexamethyl-6-thia-2,37-diaza-1-boradodecacyclo[21.20.2.03,19.05,17.07,16.09,14.020,44.024,36.026,34.028,33.037,45.038,43]pentatetraconta-3(19),4,7,9(14),15,17,20(44),21,23(45),24,26(34),28,30,32,35,38(43),39,41-octadecaene is sourced from PubChem (CID 174121863), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).