5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

C28H25N5O6 — CID 122400981

About 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione

5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (PubChem CID 122400981) has the molecular formula C28H25N5O6 and a molecular weight of 527.54 g/mol. Its IUPAC name is 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• PubChem CID: 122400981
• Molecular Formula: C28H25N5O6
• Molecular Weight: 527.54 g/mol
• Exact Mass: 527.18
• IUPAC Name: 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione
• SMILES: CCCCCCn1c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2c2cc(C=C3C(=O)NC(=O)NC3=O)ccc21
• InChI: InChI=1S/C28H25N5O6/c1-2-3-4-5-10-33-21-8-6-15(13-19-23(34)29-27(38)30-24(19)35)11-17(21)18-12-16(7-9-22(18)33)14-20-25(36)31-28(39)32-26(20)37/h6-9,11-14H,2-5,10H2,1H3,(H2,29,30,34,35,38)(H2,31,32,36,37,39)
• InChIKey: SBYPMZMLNNFOAG-UHFFFAOYSA-N
• XLogP: 2.87
• TPSA: 155.47 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 7
• Rotatable Bonds: 7
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	527.54
LogP ≤ 5	2.87
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'ene_six_het_A(483)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione (CID 122400981) is 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is CCCCCCn1c2ccc(C=C3C(=O)NC(=O)NC3=O)cc2c2cc(C=C3C(=O)NC(=O)NC3=O)ccc21.

What is the InChIKey of 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

The InChIKey is SBYPMZMLNNFOAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25N5O6/c1-2-3-4-5-10-33-21-8-6-15(13-19-23(34)29-27(38)30-24(19)35)11-17(21)18-12-16(7-9-22(18)33)14-20-25(36)31-28(39)32-26(20)37/h6-9,11-14H,2-5,10H2,1H3,(H2,29,30,34,35,38)(H2,31,32,36,37,39).

What are the key properties of 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione?

5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione has a molecular weight of 527.54 g/mol, XLogP of 2.87, 7 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[[9-hexyl-6-[(2,4,6-trioxo-1,3-diazinan-5-ylidene)methyl]carbazol-3-yl]methylidene]-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 122400981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).