24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene

C55H53BN2S — CID 174123453

About 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene

24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene (PubChem CID 174123453) has the molecular formula C55H53BN2S and a molecular weight of 784.92 g/mol. Its IUPAC name is 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene.

Molecular Properties

• Compound Name: 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene
• PubChem CID: 174123453
• Molecular Formula: C55H53BN2S
• Molecular Weight: 784.92 g/mol
• Exact Mass: 784.40
• IUPAC Name: 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene
• SMILES: Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1-2)sc1ccccc14
• InChI: InChI=1S/C55H53BN2S/c1-34-28-44-40-26-22-38(55(8,9)10)31-47(40)58(39-24-20-36(21-25-39)53(2,3)4)56-45-33-51-43(41-18-14-15-19-50(41)59-51)32-48(45)57(49(29-34)52(44)56)46-27-23-37(54(5,6)7)30-42(46)35-16-12-11-13-17-35/h11-33H,1-10H3
• InChIKey: PLOYQJGJKZVNHW-UHFFFAOYSA-N
• XLogP: 14.63
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 3
• Heavy Atoms: 59
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	784.92
LogP ≤ 5	14.63
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 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene?

The IUPAC name of 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene (CID 174123453) is 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene.

What is the SMILES notation for 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene?

The canonical SMILES for 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene is Cc1cc2c3c(c1)N(c1ccc(C(C)(C)C)cc1-c1ccccc1)c1cc4c(cc1B3N(c1ccc(C(C)(C)C)cc1)c1cc(C(C)(C)C)ccc1-2)sc1ccccc14.

What is the InChIKey of 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene?

The InChIKey is PLOYQJGJKZVNHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H53BN2S/c1-34-28-44-40-26-22-38(55(8,9)10)31-47(40)58(39-24-20-36(21-25-39)53(2,3)4)56-45-33-51-43(41-18-14-15-19-50(41)59-51)32-48(45)57(49(29-34)52(44)56)46-27-23-37(54(5,6)7)30-42(46)35-16-12-11-13-17-35/h11-33H,1-10H3.

What are the key properties of 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene?

24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene has a molecular weight of 784.92 g/mol, XLogP of 14.63, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 24-tert-butyl-27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-methyl-5-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.06,11.020,28.021,26]octacosa-2,4(12),6,8,10,13,16,18,20(28),21(26),22,24-dodecaene is sourced from PubChem (CID 174123453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).