5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

C70H81BN2S — CID 164931317

About 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene

5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (PubChem CID 164931317) has the molecular formula C70H81BN2S and a molecular weight of 993.31 g/mol. Its IUPAC name is 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• PubChem CID: 164931317
• Molecular Formula: C70H81BN2S
• Molecular Weight: 993.31 g/mol
• Exact Mass: 992.62
• IUPAC Name: 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene
• SMILES: CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6sc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cc(-c7ccccc7)cc3c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)ccc21
• InChI: InChI=1S/C70H81BN2S/c1-63(2)26-28-65(5,6)49-36-44(22-24-47(49)63)72-56-40-53-52(68(11,12)31-32-69(53,13)14)39-55(56)71-60-57(72)34-43(42-20-18-17-19-21-42)35-58(60)73(45-23-25-48-50(37-45)66(7,8)29-27-64(48,3)4)61-46-38-51-54(41-59(46)74-62(61)71)70(15,16)33-30-67(51,9)10/h17-25,34-41H,26-33H2,1-16H3
• InChIKey: AZWQZDAUCFXSQB-UHFFFAOYSA-N
• XLogP: 18.05
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 74
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	993.31
LogP ≤ 5	18.05
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 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The IUPAC name of 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene (CID 164931317) is 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene.

What is the SMILES notation for 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The canonical SMILES for 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is CC1(C)CCC(C)(C)c2cc(N3c4cc5c(cc4B4c6sc7cc8c(cc7c6N(c6ccc7c(c6)C(C)(C)CCC7(C)C)c6cc(-c7ccccc7)cc3c64)C(C)(C)CCC8(C)C)C(C)(C)CCC5(C)C)ccc21.

What is the InChIKey of 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

The InChIKey is AZWQZDAUCFXSQB-UHFFFAOYSA-N. The full InChI is InChI=1S/C70H81BN2S/c1-63(2)26-28-65(5,6)49-36-44(22-24-47(49)63)72-56-40-53-52(68(11,12)31-32-69(53,13)14)39-55(56)71-60-57(72)34-43(42-20-18-17-19-21-42)35-58(60)73(45-23-25-48-50(37-45)66(7,8)29-27-64(48,3)4)61-46-38-51-54(41-59(46)74-62(61)71)70(15,16)33-30-67(51,9)10/h17-25,34-41H,26-33H2,1-16H3.

What are the key properties of 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene?

5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene has a molecular weight of 993.31 g/mol, XLogP of 18.05, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 5,5,8,8,23,23,26,26-octamethyl-15-phenyl-12,18-bis(5,5,8,8-tetramethyl-6,7-dihydronaphthalen-2-yl)-30-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.020,29.022,27]dotriaconta-2,4(9),10,13(32),14,16,19(31),20,22(27),28-decaene is sourced from PubChem (CID 164931317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).