18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene

C71H65BN2S — CID 163525632

About 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene

18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene (PubChem CID 163525632) has the molecular formula C71H65BN2S and a molecular weight of 989.19 g/mol. Its IUPAC name is 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene.

Molecular Properties

• Compound Name: 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene
• PubChem CID: 163525632
• Molecular Formula: C71H65BN2S
• Molecular Weight: 989.19 g/mol
• Exact Mass: 988.50
• IUPAC Name: 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene
• SMILES: Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccccc5-c5ccccc5)c5cc(-c7c(C)cccc7C)cc1c53)sc1ccccc16)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C
• InChI: InChI=1S/C71H65BN2S/c1-42-22-21-23-43(2)66(42)46-35-62-67-63(36-46)74(59-39-53-52(34-44(59)3)68(4,5)32-33-69(53,6)7)60-40-55-54(70(8,9)50-28-17-18-29-51(50)71(55,10)11)38-57(60)72(67)56-37-49-48-27-16-20-31-64(48)75-65(49)41-61(56)73(62)58-30-19-15-26-47(58)45-24-13-12-14-25-45/h12-31,34-41H,32-33H2,1-11H3
• InChIKey: DONANNYGDBTFSZ-UHFFFAOYSA-N
• XLogP: 17.71
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 75
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	989.19
LogP ≤ 5	17.71
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 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

The IUPAC name of 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene (CID 163525632) is 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene.

What is the SMILES notation for 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

The canonical SMILES for 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene is Cc1cc2c(cc1N1c3cc4c(cc3B3c5cc6c(cc5N(c5ccccc5-c5ccccc5)c5cc(-c7c(C)cccc7C)cc1c53)sc1ccccc16)C(C)(C)c1ccccc1C4(C)C)C(C)(C)CCC2(C)C.

What is the InChIKey of 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

The InChIKey is DONANNYGDBTFSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H65BN2S/c1-42-22-21-23-43(2)66(42)46-35-62-67-63(36-46)74(59-39-53-52(34-44(59)3)68(4,5)32-33-69(53,6)7)60-40-55-54(70(8,9)50-28-17-18-29-51(50)71(55,10)11)38-57(60)72(67)56-37-49-48-27-16-20-31-64(48)75-65(49)41-61(56)73(62)58-30-19-15-26-47(58)45-24-13-12-14-25-45/h12-31,34-41H,32-33H2,1-11H3.

What are the key properties of 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene?

18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene has a molecular weight of 989.19 g/mol, XLogP of 17.71, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 18-(2,6-dimethylphenyl)-25,25,32,32-tetramethyl-21-(3,5,5,8,8-pentamethyl-6,7-dihydronaphthalen-2-yl)-15-(2-phenylphenyl)-11-thia-15,21-diaza-1-boranonacyclo[18.15.1.02,14.04,12.05,10.016,36.022,35.024,33.026,31]hexatriaconta-2,4(12),5,7,9,13,16(36),17,19,22,24(33),26,28,30,34-pentadecaene is sourced from PubChem (CID 163525632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).