25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-methyl-5,29-dithia-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

C71H74BN3S2 — CID 171448680

About 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-methyl-5,29-dithia-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)-18-methyl-5,29-dithia-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 171448680) has the molecular formula C71H74BN3S2 and a molecular weight of 1044.34 g/mol. Its IUPAC name is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-methyl-5,29-dithia-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)-18-methyl-5,29-dithia-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: 171448680
• Molecular Formula: C71H74BN3S2
• Molecular Weight: 1044.34 g/mol
• Exact Mass: 1043.54
• IUPAC Name: 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-methyl-5,29-dithia-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)B3c1cc3sc4ccccc4c3c(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c1N2c1ccc(C(C)(C)C)cc1
• InChI: InChI=1S/C71H74BN3S2/c1-43-39-56-62-57(40-43)75(52-36-27-47(28-37-52)70(11,12)13)64-55(72(62)66-63(54-41-48(71(14,15)16)29-38-59(54)77-66)74(56)51-34-25-46(26-35-51)69(8,9)10)42-60-61(53-19-17-18-20-58(53)76-60)65(64)73(49-30-21-44(22-31-49)67(2,3)4)50-32-23-45(24-33-50)68(5,6)7/h17-42H,1-16H3
• InChIKey: KZAFDSNGXFHWTK-UHFFFAOYSA-N
• XLogP: 19.62
• TPSA: 9.72 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 5
• Heavy Atoms: 77
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	1044.34
LogP ≤ 5	19.62
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

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)-18-methyl-5,29-dithia-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)-18-methyl-5,29-dithia-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 171448680) is 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-methyl-5,29-dithia-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)-18-methyl-5,29-dithia-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)-18-methyl-5,29-dithia-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)B3c1cc3sc4ccccc4c3c(N(c3ccc(C(C)(C)C)cc3)c3ccc(C(C)(C)C)cc3)c1N2c1ccc(C(C)(C)C)cc1.

What is the InChIKey of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-methyl-5,29-dithia-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 KZAFDSNGXFHWTK-UHFFFAOYSA-N. The full InChI is InChI=1S/C71H74BN3S2/c1-43-39-56-62-57(40-43)75(52-36-27-47(28-37-52)70(11,12)13)64-55(72(62)66-63(54-41-48(71(14,15)16)29-38-59(54)77-66)74(56)51-34-25-46(26-35-51)69(8,9)10)42-60-61(53-19-17-18-20-58(53)76-60)65(64)73(49-30-21-44(22-31-49)67(2,3)4)50-32-23-45(24-33-50)68(5,6)7/h17-42H,1-16H3.

What are the key properties of 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-methyl-5,29-dithia-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)-18-methyl-5,29-dithia-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 1044.34 g/mol, XLogP of 19.62, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 25-tert-butyl-N,N,15,21-tetrakis(4-tert-butylphenyl)-18-methyl-5,29-dithia-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 171448680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).