15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene

C61H75BN2S — CID 167372629

About 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene

15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene (PubChem CID 167372629) has the molecular formula C61H75BN2S and a molecular weight of 879.16 g/mol. Its IUPAC name is 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene.

Molecular Properties

• Compound Name: 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene
• PubChem CID: 167372629
• Molecular Formula: C61H75BN2S
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.57
• IUPAC Name: 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene
• SMILES: Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc1c42)C(C)(C)CCC6(C)C)C(C)(C)CCC3(C)C
• InChI: InChI=1S/C61H75BN2S/c1-36-29-38(56(5,6)7)21-24-47(36)64-48-34-44-43(59(13,14)26-27-60(44,15)16)33-46(48)62-52-49(30-39(31-50(52)64)57(8,9)10)63(40-22-19-37(20-23-40)55(2,3)4)53-41-32-42-45(35-51(41)65-54(53)62)61(17,18)28-25-58(42,11)12/h19-24,29-35H,25-28H2,1-18H3
• InChIKey: DJJQFNCCAYKMIV-UHFFFAOYSA-N
• XLogP: 15.88
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 2
• Heavy Atoms: 65
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	879.16
LogP ≤ 5	15.88
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 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene?

The IUPAC name of 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene (CID 167372629) is 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene.

What is the SMILES notation for 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene?

The canonical SMILES for 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene is Cc1cc(C(C)(C)C)ccc1N1c2cc3c(cc2B2c4sc5cc6c(cc5c4N(c4ccc(C(C)(C)C)cc4)c4cc(C(C)(C)C)cc1c42)C(C)(C)CCC6(C)C)C(C)(C)CCC3(C)C.

What is the InChIKey of 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene?

The InChIKey is DJJQFNCCAYKMIV-UHFFFAOYSA-N. The full InChI is InChI=1S/C61H75BN2S/c1-36-29-38(56(5,6)7)21-24-47(36)64-48-34-44-43(59(13,14)26-27-60(44,15)16)33-46(48)62-52-49(30-39(31-50(52)64)57(8,9)10)63(40-22-19-37(20-23-40)55(2,3)4)53-41-32-42-45(35-51(41)65-54(53)62)61(17,18)28-25-58(42,11)12/h19-24,29-35H,25-28H2,1-18H3.

What are the key properties of 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene?

15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene has a molecular weight of 879.16 g/mol, XLogP of 15.88, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 15-tert-butyl-12-(4-tert-butyl-2-methylphenyl)-18-(4-tert-butylphenyl)-5,5,8,8,23,23,26,26-octamethyl-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),10,13,15,17(32),19(31),20,22(27),28-decaene is sourced from PubChem (CID 167372629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).