2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran

C45H30O — CID 175611467

About 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran

2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran (PubChem CID 175611467) has the molecular formula C45H30O and a molecular weight of 586.73 g/mol. Its IUPAC name is 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran.

Molecular Properties

• Compound Name: 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran
• PubChem CID: 175611467
• Molecular Formula: C45H30O
• Molecular Weight: 586.73 g/mol
• Exact Mass: 586.23
• IUPAC Name: 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran
• SMILES: C=Cc1cc2c(cc1/C=C\C)oc1ccc(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)cc12
• InChI: InChI=1S/C45H30O/c1-3-13-29-27-43-40(24-28(29)4-2)39-26-31(22-23-42(39)46-43)44-35-18-9-11-20-37(35)45(38-21-12-10-19-36(38)44)41-25-30-14-5-6-15-32(30)33-16-7-8-17-34(33)41/h3-27H,2H2,1H3/b13-3-
• InChIKey: TWWHFBKSVKKUGW-DXNYSGJVSA-N
• XLogP: 13.21
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	586.73
LogP ≤ 5	13.21
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': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran?

The IUPAC name of 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran (CID 175611467) is 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran.

What is the SMILES notation for 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran?

The canonical SMILES for 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran is C=Cc1cc2c(cc1/C=C\C)oc1ccc(-c3c4ccccc4c(-c4cc5ccccc5c5ccccc45)c4ccccc34)cc12.

What is the InChIKey of 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran?

The InChIKey is TWWHFBKSVKKUGW-DXNYSGJVSA-N. The full InChI is InChI=1S/C45H30O/c1-3-13-29-27-43-40(24-28(29)4-2)39-26-31(22-23-42(39)46-43)44-35-18-9-11-20-37(35)45(38-21-12-10-19-36(38)44)41-25-30-14-5-6-15-32(30)33-16-7-8-17-34(33)41/h3-27H,2H2,1H3/b13-3-.

What are the key properties of 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran?

2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran has a molecular weight of 586.73 g/mol, XLogP of 13.21, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 2-ethenyl-8-(10-phenanthren-9-ylanthracen-9-yl)-3-[(Z)-prop-1-enyl]dibenzofuran is sourced from PubChem (CID 175611467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).