4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene

C76H77BN2S — CID 163611481

About 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene

4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene (PubChem CID 163611481) has the molecular formula C76H77BN2S and a molecular weight of 1061.34 g/mol. Its IUPAC name is 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene.

Molecular Properties

• Compound Name: 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene
• PubChem CID: 163611481
• Molecular Formula: C76H77BN2S
• Molecular Weight: 1061.34 g/mol
• Exact Mass: 1060.59
• IUPAC Name: 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6sc7cc8c9cc7c6c5N(c5cc(C6CCCCC6)cc1c53)c1c(-c3ccccc3)cccc1C9(C)CCC8(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C76H77BN2S/c1-44-36-53-54(72(4,5)33-32-71(53,2)3)41-61(44)78-62-42-57-56(74(8,9)50-27-19-20-28-51(50)75(57,10)11)40-60(62)77-59-30-31-65-67-49-39-58-55(43-66(49)80-65)73(6,7)34-35-76(58,12)52-29-21-26-48(46-24-17-14-18-25-46)69(52)79(70(59)67)64-38-47(37-63(78)68(64)77)45-22-15-13-16-23-45/h14,17-21,24-31,36-43,45H,13,15-16,22-23,32-35H2,1-12H3
• InChIKey: HGHQHEHXHVBIMU-UHFFFAOYSA-N
• XLogP: 19.17
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 80
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1061.34
LogP ≤ 5	19.17
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 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene?

The IUPAC name of 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene (CID 163611481) is 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene.

What is the SMILES notation for 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene?

The canonical SMILES for 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5ccc6sc7cc8c9cc7c6c5N(c5cc(C6CCCCC6)cc1c53)c1c(-c3ccccc3)cccc1C9(C)CCC8(C)C)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene?

The InChIKey is HGHQHEHXHVBIMU-UHFFFAOYSA-N. The full InChI is InChI=1S/C76H77BN2S/c1-44-36-53-54(72(4,5)33-32-71(53,2)3)41-61(44)78-62-42-57-56(74(8,9)50-27-19-20-28-51(50)75(57,10)11)40-60(62)77-59-30-31-65-67-49-39-58-55(43-66(49)80-65)73(6,7)34-35-76(58,12)52-29-21-26-48(46-24-17-14-18-25-46)69(52)79(70(59)67)64-38-47(37-63(78)68(64)77)45-22-15-13-16-23-45/h14,17-21,24-31,36-43,45H,13,15-16,22-23,32-35H2,1-12H3.

What are the key properties of 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene?

4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene has a molecular weight of 1061.34 g/mol, XLogP of 19.17, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-cyclohexyl-11,11,18,18,33,33,36-heptamethyl-7-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-41-phenyl-27-thia-1,7-diaza-22-boradodecacyclo[24.16.2.12,6.128,32.08,21.010,19.012,17.023,43.029,44.031,36.037,42.022,46]hexatetraconta-2,4,6(46),8,10(19),12,14,16,20,23(43),24,26(44),28(45),29,31,37,39,41-octadecaene is sourced from PubChem (CID 163611481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).