7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran

C42H28O — CID 165016537

About 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran

7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran (PubChem CID 165016537) has the molecular formula C42H28O and a molecular weight of 556.73 g/mol. Its IUPAC name is 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
• PubChem CID: 165016537
• Molecular Formula: C42H28O
• Molecular Weight: 556.73 g/mol
• Exact Mass: 556.26
• IUPAC Name: 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4cccc5oc6c(c45)C=CC4C=CC=CC64)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H]
• InChI: InChI=1S/C42H28O/c1-2-13-28(14-3-1)39-33-18-6-8-20-35(33)40(36-21-9-7-19-34(36)39)30-16-10-15-29(26-30)31-22-11-23-38-41(31)37-25-24-27-12-4-5-17-32(27)42(37)43-38/h1-27,32H/i6D,7D,8D,9D,18D,19D,20D,21D
• InChIKey: BIFJGWQFSMLIPV-SQZIYIKASA-N
• XLogP: 11.59
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	556.73
LogP ≤ 5	11.59
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	1

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran (CID 165016537) is 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran?

The canonical SMILES for 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4cccc5oc6c(c45)C=CC4C=CC=CC64)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccccc3)c2c1[2H].

What is the InChIKey of 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran?

The InChIKey is BIFJGWQFSMLIPV-SQZIYIKASA-N. The full InChI is InChI=1S/C42H28O/c1-2-13-28(14-3-1)39-33-18-6-8-20-35(33)40(36-21-9-7-19-34(36)39)30-16-10-15-29(26-30)31-22-11-23-38-41(31)37-25-24-27-12-4-5-17-32(27)42(37)43-38/h1-27,32H/i6D,7D,8D,9D,18D,19D,20D,21D.

What are the key properties of 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran?

7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran has a molecular weight of 556.73 g/mol, XLogP of 11.59, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]-4a,11b-dihydronaphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 165016537), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).