4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran

C40H30O2 — CID 122419026

About 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran

4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran (PubChem CID 122419026) has the molecular formula C40H30O2 and a molecular weight of 542.68 g/mol. Its IUPAC name is 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran.

Molecular Properties

• Compound Name: 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran
• PubChem CID: 122419026
• Molecular Formula: C40H30O2
• Molecular Weight: 542.68 g/mol
• Exact Mass: 542.22
• IUPAC Name: 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran
• SMILES: C=C(/C=C\C(=C)c1c2ccccc2c(-c2ccccc2)c2ccccc12)Oc1ccc2c(oc3ccccc32)c1CC
• InChI: InChI=1S/C40H30O2/c1-4-29-37(25-24-35-30-16-12-13-21-36(30)42-40(29)35)41-27(3)23-22-26(2)38-31-17-8-10-19-33(31)39(28-14-6-5-7-15-28)34-20-11-9-18-32(34)38/h5-25H,2-4H2,1H3/b23-22-
• InChIKey: GUCYUKGFZUZLJJ-FCQUAONHSA-N
• XLogP: 11.28
• TPSA: 22.37 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 7
• Heavy Atoms: 42
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	542.68
LogP ≤ 5	11.28
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran?

The IUPAC name of 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran (CID 122419026) is 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran.

What is the SMILES notation for 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran?

The canonical SMILES for 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran is C=C(/C=C\C(=C)c1c2ccccc2c(-c2ccccc2)c2ccccc12)Oc1ccc2c(oc3ccccc32)c1CC.

What is the InChIKey of 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran?

The InChIKey is GUCYUKGFZUZLJJ-FCQUAONHSA-N. The full InChI is InChI=1S/C40H30O2/c1-4-29-37(25-24-35-30-16-12-13-21-36(30)42-40(29)35)41-27(3)23-22-26(2)38-31-17-8-10-19-33(31)39(28-14-6-5-7-15-28)34-20-11-9-18-32(34)38/h5-25H,2-4H2,1H3/b23-22-.

What are the key properties of 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran?

4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran has a molecular weight of 542.68 g/mol, XLogP of 11.28, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 4-ethyl-3-[(3Z)-5-(10-phenylanthracen-9-yl)hexa-1,3,5-trien-2-yl]oxydibenzofuran is sourced from PubChem (CID 122419026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).