4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid

C44H25BN2O4 — CID 169018737

About 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid

4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid (PubChem CID 169018737) has the molecular formula C44H25BN2O4 and a molecular weight of 656.51 g/mol. Its IUPAC name is 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid.

Molecular Properties

• Compound Name: 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid
• PubChem CID: 169018737
• Molecular Formula: C44H25BN2O4
• Molecular Weight: 656.51 g/mol
• Exact Mass: 656.19
• IUPAC Name: 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid
• SMILES: O=C(O)c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2cccc3c2B4c2cc(-c4ccc(C(=O)O)cc4)cc4c5ccccc5n-3c24)cc1
• InChI: InChI=1S/C44H25BN2O4/c48-43(49)26-15-11-24(12-16-26)28-19-20-37-32(21-28)31-6-3-7-34-41(31)47(37)39-10-4-9-38-40(39)45(34)35-23-29(25-13-17-27(18-14-25)44(50)51)22-33-30-5-1-2-8-36(30)46(38)42(33)35/h1-23H,(H,48,49)(H,50,51)
• InChIKey: RRKPBYWVGZBHRF-UHFFFAOYSA-N
• XLogP: 7.75
• TPSA: 84.46 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 4
• Rotatable Bonds: 4
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	656.51
LogP ≤ 5	7.75
H-Bond Donors ≤ 5	2
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-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid?

The IUPAC name of 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid (CID 169018737) is 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid.

What is the SMILES notation for 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid?

The canonical SMILES for 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid is O=C(O)c1ccc(-c2ccc3c(c2)c2cccc4c2n3-c2cccc3c2B4c2cc(-c4ccc(C(=O)O)cc4)cc4c5ccccc5n-3c24)cc1.

What is the InChIKey of 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid?

The InChIKey is RRKPBYWVGZBHRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C44H25BN2O4/c48-43(49)26-15-11-24(12-16-26)28-19-20-37-32(21-28)31-6-3-7-34-41(31)47(37)39-10-4-9-38-40(39)45(34)35-23-29(25-13-17-27(18-14-25)44(50)51)22-33-30-5-1-2-8-36(30)46(38)42(33)35/h1-23H,(H,48,49)(H,50,51).

What are the key properties of 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid?

4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid has a molecular weight of 656.51 g/mol, XLogP of 7.75, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[28-(4-carboxyphenyl)-13,19-diaza-1-boranonacyclo[16.12.1.12,6.119,26.07,12.014,31.020,25.013,33.030,32]tritriaconta-2(33),3,5,7(12),8,10,14,16,18(31),20,22,24,26(32),27,29-pentadecaen-9-yl]benzoic acid is sourced from PubChem (CID 169018737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).