4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene

C57H56BN3S — CID 177263762

About 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene

4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene (PubChem CID 177263762) has the molecular formula C57H56BN3S and a molecular weight of 825.97 g/mol. Its IUPAC name is 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene.

Molecular Properties

• Compound Name: 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene
• PubChem CID: 177263762
• Molecular Formula: C57H56BN3S
• Molecular Weight: 825.97 g/mol
• Exact Mass: 825.43
• IUPAC Name: 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene
• SMILES: CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)cc3c1N2c1cc(-c2ccc(-c4ccccn4)cc2)cc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13
• InChI: InChI=1S/C57H56BN3S/c1-54(2,3)36-20-22-45-40(27-36)41-28-38(56(7,8)9)29-42-52(41)60(45)47-25-35(33-16-18-34(19-17-33)44-15-13-14-24-59-44)26-48-51(47)58(42)43-30-39(57(10,11)12)32-50-53(43)61(48)46-23-21-37(55(4,5)6)31-49(46)62-50/h13-32H,1-12H3
• InChIKey: GEUYNKIBGQIPHT-UHFFFAOYSA-N
• XLogP: 13.78
• TPSA: 21.06 Ų
• H-Bond Acceptors: 4
• Rotatable Bonds: 2
• Heavy Atoms: 62
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	825.97
LogP ≤ 5	13.78
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 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene?

The IUPAC name of 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene (CID 177263762) is 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene.

What is the SMILES notation for 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene?

The canonical SMILES for 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene is CC(C)(C)c1ccc2c(c1)Sc1cc(C(C)(C)C)cc3c1N2c1cc(-c2ccc(-c4ccccn4)cc2)cc2c1B3c1cc(C(C)(C)C)cc3c4cc(C(C)(C)C)ccc4n-2c13.

What is the InChIKey of 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene?

The InChIKey is GEUYNKIBGQIPHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C57H56BN3S/c1-54(2,3)36-20-22-45-40(27-36)41-28-38(56(7,8)9)29-42-52(41)60(45)47-25-35(33-16-18-34(19-17-33)44-15-13-14-24-59-44)26-48-51(47)58(42)43-30-39(57(10,11)12)32-50-53(43)61(48)46-23-21-37(55(4,5)6)31-49(46)62-50/h13-32H,1-12H3.

What are the key properties of 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene?

4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene has a molecular weight of 825.97 g/mol, XLogP of 13.78, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4,9,23,29-tetratert-butyl-16-(4-pyridin-2-ylphenyl)-26-thia-13,19-diaza-1-boranonacyclo[16.13.1.12,6.119,27.07,12.014,32.020,25.013,34.031,33]tetratriaconta-2,4,6(34),7(12),8,10,14(32),15,17,20(25),21,23,27(33),28,30-pentadecaene is sourced from PubChem (CID 177263762), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).