21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene

C78H84BN3S — CID 168806250

About 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene

21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene (PubChem CID 168806250) has the molecular formula C78H84BN3S and a molecular weight of 1106.43 g/mol. Its IUPAC name is 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene.

Molecular Properties

• Compound Name: 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene
• PubChem CID: 168806250
• Molecular Formula: C78H84BN3S
• Molecular Weight: 1106.43 g/mol
• Exact Mass: 1105.65
• IUPAC Name: 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)N(c1ccccc1)c1ccccc1C3(C)C
• InChI: InChI=1S/C78H84BN3S/c1-47-39-66-69-67(40-47)82(62-34-31-50(73(5,6)7)41-53(62)48-27-29-49(30-28-48)72(2,3)4)65-46-64-60(78(16,17)56-25-21-22-26-63(56)80(64)51-23-19-18-20-24-51)44-61(65)79(69)71-70(54-43-58-59(45-68(54)83-71)77(14,15)38-37-76(58,12)13)81(66)52-32-33-55-57(42-52)75(10,11)36-35-74(55,8)9/h18-34,39-46H,35-38H2,1-17H3
• InChIKey: OSDZKIVWHMZWIJ-UHFFFAOYSA-N
• XLogP: 20.36
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 83
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1106.43
LogP ≤ 5	20.36
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene?

The IUPAC name of 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene (CID 168806250) is 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene.

What is the SMILES notation for 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene?

The canonical SMILES for 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene is Cc1cc2c3c(c1)N(c1ccc4c(c1)C(C)(C)CCC4(C)C)c1c(sc4cc5c(cc14)C(C)(C)CCC5(C)C)B3c1cc3c(cc1N2c1ccc(C(C)(C)C)cc1-c1ccc(C(C)(C)C)cc1)N(c1ccccc1)c1ccccc1C3(C)C.

What is the InChIKey of 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene?

The InChIKey is OSDZKIVWHMZWIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C78H84BN3S/c1-47-39-66-69-67(40-47)82(62-34-31-50(73(5,6)7)41-53(62)48-27-29-49(30-28-48)72(2,3)4)65-46-64-60(78(16,17)56-25-21-22-26-63(56)80(64)51-23-19-18-20-24-51)44-61(65)79(69)71-70(54-43-58-59(45-68(54)83-71)77(14,15)38-37-76(58,12)13)81(66)52-32-33-55-57(42-52)75(10,11)36-35-74(55,8)9/h18-34,39-46H,35-38H2,1-17H3.

What are the key properties of 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene?

21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene has a molecular weight of 1106.43 g/mol, XLogP of 20.36, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 21-[4-tert-butyl-2-(4-tert-butylphenyl)phenyl]-7,7,10,10,18,32,32-heptamethyl-25-phenyl-15-(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-3-thia-15,21,25-triaza-1-boranonacyclo[18.15.1.02,14.04,13.06,11.016,36.022,35.024,33.026,31]hexatriaconta-2(14),4,6(11),12,16(36),17,19,22,24(33),26,28,30,34-tridecaene is sourced from PubChem (CID 168806250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).