25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine

C74H80BN3S — CID 171448965

About 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine

25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine (PubChem CID 171448965) has the molecular formula C74H80BN3S and a molecular weight of 1054.35 g/mol. Its IUPAC name is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine.

Molecular Properties

• Compound Name: 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine
• PubChem CID: 171448965
• Molecular Formula: C74H80BN3S
• Molecular Weight: 1054.35 g/mol
• Exact Mass: 1053.62
• IUPAC Name: 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c1N2c1ccc(C(C)(C)C)cc1)-c1ccccc1C3(C)C
• InChI: InChI=1S/C74H80BN3S/c1-45-41-60-64-61(42-45)78(54-38-29-49(30-39-54)72(11,12)13)66-59(75(64)68-65(56-43-50(73(14,15)16)31-40-62(56)79-68)77(60)53-36-27-48(28-37-53)71(8,9)10)44-58-63(55-21-19-20-22-57(55)74(58,17)18)67(66)76(51-32-23-46(24-33-51)69(2,3)4)52-34-25-47(26-35-52)70(5,6)7/h19-44H,1-18H3
• InChIKey: WFKPKXHELXWPQK-UHFFFAOYSA-N
• XLogP: 19.56
• TPSA: 9.72 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 5
• Heavy Atoms: 79
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1054.35
LogP ≤ 5	19.56
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 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine?

The IUPAC name of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine (CID 171448965) is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine.

What is the SMILES notation for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine?

The canonical SMILES for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1)c1c(sc4ccc(C(C)(C)C)cc14)B3c1cc3c(c(N(c4ccc(C(C)(C)C)cc4)c4ccc(C(C)(C)C)cc4)c1N2c1ccc(C(C)(C)C)cc1)-c1ccccc1C3(C)C.

What is the InChIKey of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine?

The InChIKey is WFKPKXHELXWPQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C74H80BN3S/c1-45-41-60-64-61(42-45)78(54-38-29-49(30-39-54)72(11,12)13)66-59(75(64)68-65(56-43-50(73(14,15)16)31-40-62(56)79-68)77(60)53-36-27-48(28-37-53)71(8,9)10)44-58-63(55-21-19-20-22-57(55)74(58,17)18)67(66)76(51-32-23-46(24-33-51)69(2,3)4)52-34-25-47(26-35-52)70(5,6)7/h19-44H,1-18H3.

What are the key properties of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine?

25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine has a molecular weight of 1054.35 g/mol, XLogP of 19.56, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-5,5,18-trimethyl-29-thia-15,21-diaza-1-boraoctacyclo[14.14.1.02,14.04,12.06,11.020,31.022,30.023,28]hentriaconta-2,4(12),6,8,10,13,16(31),17,19,22(30),23(28),24,26-tridecaen-13-amine is sourced from PubChem (CID 171448965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).