5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

C47H48N4O3 — CID 90161914

About 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione

5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (PubChem CID 90161914) has the molecular formula C47H48N4O3 and a molecular weight of 716.93 g/mol. Its IUPAC name is 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 90161914
• Molecular Formula: C47H48N4O3
• Molecular Weight: 716.93 g/mol
• Exact Mass: 716.37
• IUPAC Name: 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)C2=C2C(=O)N(C)C(=O)N(C)C2=O)C(C)(C)c2c1ccc1ccccc21
• InChI: InChI=1S/C47H48N4O3/c1-9-50-35-25-21-29-15-11-13-17-33(29)41(35)46(3,4)37(50)27-23-31-19-20-32(39(31)40-43(52)48(7)45(54)49(8)44(40)53)24-28-38-47(5,6)42-34-18-14-12-16-30(34)22-26-36(42)51(38)10-2/h11-18,21-28H,9-10,19-20H2,1-8H3/b31-23+,32-24+,37-27+,38-28+
• InChIKey: KWZJTQWAZITPTR-AMBDOIOXSA-N
• XLogP: 9.69
• TPSA: 64.17 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 4
• Heavy Atoms: 54
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	716.93
LogP ≤ 5	9.69
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

• Structural Alerts: {'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,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione (CID 90161914) is 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione.

What is the SMILES notation for 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The canonical SMILES for 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is CCN1/C(=C/C=C2\CC/C(=C\C=C3\N(CC)c4ccc5ccccc5c4C3(C)C)C2=C2C(=O)N(C)C(=O)N(C)C2=O)C(C)(C)c2c1ccc1ccccc21.

What is the InChIKey of 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is KWZJTQWAZITPTR-AMBDOIOXSA-N. The full InChI is InChI=1S/C47H48N4O3/c1-9-50-35-25-21-29-15-11-13-17-33(29)41(35)46(3,4)37(50)27-23-31-19-20-32(39(31)40-43(52)48(7)45(54)49(8)44(40)53)24-28-38-47(5,6)42-34-18-14-12-16-30(34)22-26-36(42)51(38)10-2/h11-18,21-28H,9-10,19-20H2,1-8H3/b31-23+,32-24+,37-27+,38-28+.

What are the key properties of 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione?

5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 716.93 g/mol, XLogP of 9.69, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-[(2E,5E)-2,5-bis[(2E)-2-(3-ethyl-1,1-dimethylbenzo[e]indol-2-ylidene)ethylidene]cyclopentylidene]-1,3-dimethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 90161914), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).