[11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone

C44H48N2O4 — CID 87281144

About [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone

[11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone (PubChem CID 87281144) has the molecular formula C44H48N2O4 and a molecular weight of 668.88 g/mol. Its IUPAC name is [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone.

Molecular Properties

• Compound Name: [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone
• PubChem CID: 87281144
• Molecular Formula: C44H48N2O4
• Molecular Weight: 668.88 g/mol
• Exact Mass: 668.36
• IUPAC Name: [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone
• SMILES: CCCCC(CC)Cn1c2ccc(/C(=N\O)c3ccccc3OCCOC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21
• InChI: InChI=1S/C44H48N2O4/c1-7-9-14-31(8-2)27-46-39-20-19-32(42(45-48)35-17-12-13-18-40(35)50-22-21-49-6)25-36(39)37-26-38(33-15-10-11-16-34(33)43(37)46)44(47)41-29(4)23-28(3)24-30(41)5/h10-13,15-20,23-26,31,48H,7-9,14,21-22,27H2,1-6H3/b45-42+
• InChIKey: AIKDVFPXZBKEDC-NYHNVNJYSA-N
• XLogP: 10.57
• TPSA: 73.05 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 6
• Rotatable Bonds: 14
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	668.88
LogP ≤ 5	10.57
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	6

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone?

The IUPAC name of [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone (CID 87281144) is [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone.

What is the SMILES notation for [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone?

The canonical SMILES for [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone is CCCCC(CC)Cn1c2ccc(/C(=N\O)c3ccccc3OCCOC)cc2c2cc(C(=O)c3c(C)cc(C)cc3C)c3ccccc3c21.

What is the InChIKey of [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone?

The InChIKey is AIKDVFPXZBKEDC-NYHNVNJYSA-N. The full InChI is InChI=1S/C44H48N2O4/c1-7-9-14-31(8-2)27-46-39-20-19-32(42(45-48)35-17-12-13-18-40(35)50-22-21-49-6)25-36(39)37-26-38(33-15-10-11-16-34(33)43(37)46)44(47)41-29(4)23-28(3)24-30(41)5/h10-13,15-20,23-26,31,48H,7-9,14,21-22,27H2,1-6H3/b45-42+.

What are the key properties of [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone?

[11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone has a molecular weight of 668.88 g/mol, XLogP of 10.57, 14 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.

Where does this data come from?

All data for [11-(2-ethylhexyl)-8-[(E)-N-hydroxy-C-[2-(2-methoxyethoxy)phenyl]carbonimidoyl]benzo[a]carbazol-5-yl]-(2,4,6-trimethylphenyl)methanone is sourced from PubChem (CID 87281144), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).