4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde

C52H41B2NO2 — CID 174110404

About 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde

4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde (PubChem CID 174110404) has the molecular formula C52H41B2NO2 and a molecular weight of 733.53 g/mol. Its IUPAC name is 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde.

Molecular Properties

• Compound Name: 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde
• PubChem CID: 174110404
• Molecular Formula: C52H41B2NO2
• Molecular Weight: 733.53 g/mol
• Exact Mass: 733.33
• IUPAC Name: 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde
• SMILES: CC(C)(C)c1ccc2c(c1)-c1c(-c3ccc(C=O)cc3)ccc3c1B2c1cccc2c1N3c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccc(C=O)cc2)ccc1-3
• InChI: InChI=1S/C52H41B2NO2/c1-51(2,3)35-19-22-41-40(25-35)47-37(33-16-12-31(29-57)13-17-33)21-23-45-49(47)53(41)42-8-7-9-43-50(42)55(45)46-27-36(52(4,5)6)26-39-38-20-18-34(24-44(38)54(43)48(39)46)32-14-10-30(28-56)11-15-32/h7-29H,1-6H3
• InChIKey: MPCNEPVPVBEQEC-UHFFFAOYSA-N
• XLogP: 8.33
• TPSA: 37.38 Ų
• H-Bond Acceptors: 3
• Rotatable Bonds: 4
• Heavy Atoms: 57
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	733.53
LogP ≤ 5	8.33
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	3

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde?

The IUPAC name of 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde (CID 174110404) is 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde.

What is the SMILES notation for 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde?

The canonical SMILES for 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde is CC(C)(C)c1ccc2c(c1)-c1c(-c3ccc(C=O)cc3)ccc3c1B2c1cccc2c1N3c1cc(C(C)(C)C)cc3c1B2c1cc(-c2ccc(C=O)cc2)ccc1-3.

What is the InChIKey of 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde?

The InChIKey is MPCNEPVPVBEQEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H41B2NO2/c1-51(2,3)35-19-22-41-40(25-35)47-37(33-16-12-31(29-57)13-17-33)21-23-45-49(47)53(41)42-8-7-9-43-50(42)55(45)46-27-36(52(4,5)6)26-39-38-20-18-34(24-44(38)54(43)48(39)46)32-14-10-30(28-56)11-15-32/h7-29H,1-6H3.

What are the key properties of 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde?

4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde has a molecular weight of 733.53 g/mol, XLogP of 8.33, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[4,23-ditert-butyl-27-(4-formylphenyl)-1-aza-13,19-diboranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2,4,6(33),7(12),8,10,14,16,18(31),20(25),21,23,26,28,30(32)-pentadecaen-10-yl]benzaldehyde is sourced from PubChem (CID 174110404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).