5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione

C57H68N4O3 — CID 135225897

About 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione

5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione (PubChem CID 135225897) has the molecular formula C57H68N4O3 and a molecular weight of 857.20 g/mol. Its IUPAC name is 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione
• PubChem CID: 135225897
• Molecular Formula: C57H68N4O3
• Molecular Weight: 857.20 g/mol
• Exact Mass: 856.53
• IUPAC Name: 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione
• SMILES: CCCCCC(C)N1C(=O)C(=C2/C(=C/C=c3\c4cccc5cccc(c54)n3C(C)CCC)CCC/C2=C\C=c2/c3cccc4cccc(c43)n2C(C)CCC)C(=O)N(CCCC)C1=O
• InChI: InChI=1S/C57H68N4O3/c1-8-12-14-22-40(7)61-56(63)54(55(62)58(57(61)64)37-13-9-2)51-43(33-35-47-45-29-16-25-41-27-18-31-49(52(41)45)59(47)38(5)20-10-3)23-15-24-44(51)34-36-48-46-30-17-26-42-28-19-32-50(53(42)46)60(48)39(6)21-11-4/h16-19,25-36,38-40H,8-15,20-24,37H2,1-7H3/b43-33+,44-34+,47-35+,48-36+,54-51?
• InChIKey: SWKXXCJPTSPEBD-DTABDDKDSA-N
• XLogP: 13.22
• TPSA: 67.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 16
• Heavy Atoms: 64
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	857.20
LogP ≤ 5	13.22
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione (CID 135225897) is 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione is CCCCCC(C)N1C(=O)C(=C2/C(=C/C=c3\c4cccc5cccc(c54)n3C(C)CCC)CCC/C2=C\C=c2/c3cccc4cccc(c43)n2C(C)CCC)C(=O)N(CCCC)C1=O.

What is the InChIKey of 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione?

The InChIKey is SWKXXCJPTSPEBD-DTABDDKDSA-N. The full InChI is InChI=1S/C57H68N4O3/c1-8-12-14-22-40(7)61-56(63)54(55(62)58(57(61)64)37-13-9-2)51-43(33-35-47-45-29-16-25-41-27-18-31-49(52(41)45)59(47)38(5)20-10-3)23-15-24-44(51)34-36-48-46-30-17-26-42-28-19-32-50(53(42)46)60(48)39(6)21-11-4/h16-19,25-36,38-40H,8-15,20-24,37H2,1-7H3/b43-33+,44-34+,47-35+,48-36+,54-51?.

What are the key properties of 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione?

5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione has a molecular weight of 857.20 g/mol, XLogP of 13.22, 16 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,6E)-2,6-bis[(2E)-2-(1-pentan-2-ylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1-butyl-3-heptan-2-yl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 135225897), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).