22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene

C67H77BN2S — CID 159773032

About 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene

22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene (PubChem CID 159773032) has the molecular formula C67H77BN2S and a molecular weight of 953.25 g/mol. Its IUPAC name is 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene.

Molecular Properties

• Compound Name: 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene
• PubChem CID: 159773032
• Molecular Formula: C67H77BN2S
• Molecular Weight: 953.25 g/mol
• Exact Mass: 952.59
• IUPAC Name: 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene
• SMILES: Cc1ccccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc(C6CCCCC6)cc1c42)C(C)(C)CCC5(C)C)sc1cc2c(cc13)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C67H77BN2S/c1-40-19-17-18-22-54(40)70-55-35-45-44-34-48-51(67(12,13)30-27-64(48,6)7)38-59(44)71-60(45)39-53(55)68-52-36-49-50(66(10,11)29-28-65(49,8)9)37-56(52)69(43-23-24-46-47(33-43)63(4,5)26-25-62(46,2)3)57-31-42(32-58(70)61(57)68)41-20-15-14-16-21-41/h17-19,22-24,31-39,41H,14-16,20-21,25-30H2,1-13H3
• InChIKey: NGJDXRSUPGZYCN-UHFFFAOYSA-N
• XLogP: 17.54
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 71
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	953.25
LogP ≤ 5	17.54
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 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene?

The IUPAC name of 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene (CID 159773032) is 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene.

What is the SMILES notation for 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene?

The canonical SMILES for 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene is Cc1ccccc1N1c2cc3c(cc2B2c4cc5c(cc4N(c4ccc6c(c4)C(C)(C)CCC6(C)C)c4cc(C6CCCCC6)cc1c42)C(C)(C)CCC5(C)C)sc1cc2c(cc13)C(C)(C)CCC2(C)C.

What is the InChIKey of 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene?

The InChIKey is NGJDXRSUPGZYCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C67H77BN2S/c1-40-19-17-18-22-54(40)70-55-35-45-44-34-48-51(67(12,13)30-27-64(48,6)7)38-59(44)71-60(45)39-53(55)68-52-36-49-50(66(10,11)29-28-65(49,8)9)37-56(52)69(43-23-24-46-47(33-43)63(4,5)26-25-62(46,2)3)57-31-42(32-58(70)61(57)68)41-20-15-14-16-21-41/h17-19,22-24,31-39,41H,14-16,20-21,25-30H2,1-13H3.

What are the key properties of 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene?

22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene has a molecular weight of 953.25 g/mol, XLogP of 17.54, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 22-cyclohexyl-9,9,12,12,29,29,32,32-octamethyl-19-(2-methylphenyl)-25-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-5-thia-19,25-diaza-1-boranonacyclo[18.15.1.02,18.04,16.06,15.08,13.024,36.026,35.028,33]hexatriaconta-2,4(16),6,8(13),14,17,20,22,24(36),26,28(33),34-dodecaene is sourced from PubChem (CID 159773032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).