5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

C48H50N4O3 — CID 153280722

About 5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione

5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (PubChem CID 153280722) has the molecular formula C48H50N4O3 and a molecular weight of 730.95 g/mol. Its IUPAC name is 5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.

Molecular Properties

• Compound Name: 5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
• PubChem CID: 153280722
• Molecular Formula: C48H50N4O3
• Molecular Weight: 730.95 g/mol
• Exact Mass: 730.39
• IUPAC Name: 5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione
• SMILES: CCCCn1/c(=C/C=C2\CCC/C(=C\C=c3/c4cccc5cccc(c54)n3CCCC)C2=C2C(=O)N(CC)C(=O)N(CC)C2=O)c2cccc3cccc1c32
• InChI: InChI=1S/C48H50N4O3/c1-5-9-30-51-38(36-22-12-18-32-20-14-24-40(51)43(32)36)28-26-34-16-11-17-35(42(34)45-46(53)49(7-3)48(55)50(8-4)47(45)54)27-29-39-37-23-13-19-33-21-15-25-41(44(33)37)52(39)31-10-6-2/h12-15,18-29H,5-11,16-17,30-31H2,1-4H3/b34-26+,35-27+,38-28+,39-29+
• InChIKey: VOHDFQMVQNUUQE-RVAFNEMGSA-N
• XLogP: 9.37
• TPSA: 67.55 Ų
• H-Bond Acceptors: 5
• Rotatable Bonds: 10
• Heavy Atoms: 55
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	730.95
LogP ≤ 5	9.37
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,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?

The IUPAC name of 5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione (CID 153280722) is 5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione.

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

The canonical SMILES for 5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is CCCCn1/c(=C/C=C2\CCC/C(=C\C=c3/c4cccc5cccc(c54)n3CCCC)C2=C2C(=O)N(CC)C(=O)N(CC)C2=O)c2cccc3cccc1c32.

What is the InChIKey of 5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione?

The InChIKey is VOHDFQMVQNUUQE-RVAFNEMGSA-N. The full InChI is InChI=1S/C48H50N4O3/c1-5-9-30-51-38(36-22-12-18-32-20-14-24-40(51)43(32)36)28-26-34-16-11-17-35(42(34)45-46(53)49(7-3)48(55)50(8-4)47(45)54)27-29-39-37-23-13-19-33-21-15-25-41(44(33)37)52(39)31-10-6-2/h12-15,18-29H,5-11,16-17,30-31H2,1-4H3/b34-26+,35-27+,38-28+,39-29+.

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

5-[(2E,6E)-2,6-bis[(2E)-2-(1-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione has a molecular weight of 730.95 g/mol, XLogP of 9.37, 10 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-butylbenzo[cd]indol-2-ylidene)ethylidene]cyclohexylidene]-1,3-diethyl-1,3-diazinane-2,4,6-trione is sourced from PubChem (CID 153280722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).