27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene

C56H47BN2S — CID 174123631

About 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene (PubChem CID 174123631) has the molecular formula C56H47BN2S and a molecular weight of 790.89 g/mol. Its IUPAC name is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene.

Molecular Properties

• Compound Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
• PubChem CID: 174123631
• Molecular Formula: C56H47BN2S
• Molecular Weight: 790.89 g/mol
• Exact Mass: 790.36
• IUPAC Name: 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene
• SMILES: CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)-c3ccccc32)sc2ccccc25)cc1
• InChI: InChI=1S/C56H47BN2S/c1-55(2,3)39-25-28-41(29-26-39)59-49-23-15-13-21-42(49)46-31-38(36-17-9-7-10-18-36)32-51-54(46)57(59)47-34-45-43-22-14-16-24-52(43)60-53(45)35-50(47)58(51)48-30-27-40(56(4,5)6)33-44(48)37-19-11-8-12-20-37/h7-35H,1-6H3
• InChIKey: ILCQRRMQVYLOJB-UHFFFAOYSA-N
• XLogP: 14.69
• TPSA: 6.48 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 60
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	790.89
LogP ≤ 5	14.69
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 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene?

The IUPAC name of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene (CID 174123631) is 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene.

What is the SMILES notation for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene?

The canonical SMILES for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene is CC(C)(C)c1ccc(N2B3c4cc5c(cc4N(c4ccc(C(C)(C)C)cc4-c4ccccc4)c4cc(-c6ccccc6)cc(c43)-c3ccccc32)sc2ccccc25)cc1.

What is the InChIKey of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene?

The InChIKey is ILCQRRMQVYLOJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C56H47BN2S/c1-55(2,3)39-25-28-41(29-26-39)59-49-23-15-13-21-42(49)46-31-38(36-17-9-7-10-18-36)32-51-54(46)57(59)47-34-45-43-22-14-16-24-52(43)60-53(45)35-50(47)58(51)48-30-27-40(56(4,5)6)33-44(48)37-19-11-8-12-20-37/h7-35H,1-6H3.

What are the key properties of 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene?

27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene has a molecular weight of 790.89 g/mol, XLogP of 14.69, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 27-(4-tert-butylphenyl)-15-(4-tert-butyl-2-phenylphenyl)-18-phenyl-11-thia-15,27-diaza-1-boraheptacyclo[14.11.1.02,14.04,12.05,10.020,28.021,26]octacosa-2,4(12),5,7,9,13,16,18,20(28),21,23,25-dodecaene is sourced from PubChem (CID 174123631), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).