18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

C61H75BN2S — CID 167373656

About 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene

18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (PubChem CID 167373656) has the molecular formula C61H75BN2S and a molecular weight of 879.16 g/mol. Its IUPAC name is 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

Molecular Properties

• Compound Name: 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• PubChem CID: 167373656
• Molecular Formula: C61H75BN2S
• Molecular Weight: 879.16 g/mol
• Exact Mass: 878.57
• IUPAC Name: 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc4cc5c(cc4c1B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C
• InChI: InChI=1S/C61H75BN2S/c1-36-27-49-53-50(28-36)64(40-21-19-37(20-22-40)55(2,3)4)54-52(42-32-43-46(35-51(42)65-54)61(17,18)26-23-58(43,11)12)62(53)47-33-44-45(60(15,16)25-24-59(44,13)14)34-48(47)63(49)41-30-38(56(5,6)7)29-39(31-41)57(8,9)10/h19-22,27-35H,23-26H2,1-18H3
• InChIKey: ZNRSSHPJSBVWDN-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 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The IUPAC name of 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene (CID 167373656) is 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene.

What is the SMILES notation for 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

The canonical SMILES for 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1sc4cc5c(cc4c1B3c1cc3c(cc1N2c1cc(C(C)(C)C)cc(C(C)(C)C)c1)C(C)(C)CCC3(C)C)C(C)(C)CCC5(C)C.

What is the InChIKey of 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

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

What are the key properties of 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene?

18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-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 18-(4-tert-butylphenyl)-12-(3,5-ditert-butylphenyl)-5,5,8,8,15,24,24,27,27-nonamethyl-20-thia-12,18-diaza-1-boraoctacyclo[15.14.1.02,11.04,9.013,32.019,31.021,30.023,28]dotriaconta-2,4(9),10,13,15,17(32),19(31),21,23(28),29-decaene is sourced from PubChem (CID 167373656), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).