2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran

C43H30O — CID 166909871

About 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran

2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran (PubChem CID 166909871) has the molecular formula C43H30O and a molecular weight of 562.71 g/mol. Its IUPAC name is 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran
• PubChem CID: 166909871
• Molecular Formula: C43H30O
• Molecular Weight: 562.71 g/mol
• Exact Mass: 562.23
• IUPAC Name: 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran
• SMILES: C=C(/C=C\C(=C/C)c1ccc2oc3ccccc3c2c1)c1c2ccccc2c(-c2cccc3ccccc23)c2ccccc12
• InChI: InChI=1S/C43H30O/c1-3-29(31-25-26-41-39(27-31)33-16-10-11-22-40(33)44-41)24-23-28(2)42-35-17-6-8-19-37(35)43(38-20-9-7-18-36(38)42)34-21-12-14-30-13-4-5-15-32(30)34/h3-27H,2H2,1H3/b24-23-,29-3+
• InChIKey: IUABUUPFTAHYKM-AMNPCRPPSA-N
• XLogP: 12.39
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	562.71
LogP ≤ 5	12.39
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran?

The IUPAC name of 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran (CID 166909871) is 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran.

What is the SMILES notation for 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran?

The canonical SMILES for 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran is C=C(/C=C\C(=C/C)c1ccc2oc3ccccc3c2c1)c1c2ccccc2c(-c2cccc3ccccc23)c2ccccc12.

What is the InChIKey of 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran?

The InChIKey is IUABUUPFTAHYKM-AMNPCRPPSA-N. The full InChI is InChI=1S/C43H30O/c1-3-29(31-25-26-41-39(27-31)33-16-10-11-22-40(33)44-41)24-23-28(2)42-35-17-6-8-19-37(35)43(38-20-9-7-18-36(38)42)34-21-12-14-30-13-4-5-15-32(30)34/h3-27H,2H2,1H3/b24-23-,29-3+.

What are the key properties of 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran?

2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran has a molecular weight of 562.71 g/mol, XLogP of 12.39, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[(2E,4Z)-6-(10-naphthalen-1-ylanthracen-9-yl)hepta-2,4,6-trien-3-yl]dibenzofuran is sourced from PubChem (CID 166909871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).