7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

C50H30O — CID 153473853

About 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran

7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 153473853) has the molecular formula C50H30O and a molecular weight of 654.84 g/mol. Its IUPAC name is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 153473853
• Molecular Formula: C50H30O
• Molecular Weight: 654.84 g/mol
• Exact Mass: 654.28
• IUPAC Name: 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c6ccccc6ccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2c1[2H]
• InChI: InChI=1S/C50H30O/c1-4-15-36-31(12-1)28-29-44-49-43(22-11-23-46(49)51-50(36)44)48-41-20-9-7-18-39(41)47(40-19-8-10-21-42(40)48)33-26-24-32(25-27-33)45-30-34-13-2-3-14-35(34)37-16-5-6-17-38(37)45/h1-30H/i7D,8D,9D,10D,18D,19D,20D,21D
• InChIKey: TWOFBZZTLAOOFN-XMSJIFKPSA-N
• XLogP: 14.35
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 51
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	654.84
LogP ≤ 5	14.35
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 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 153473853) is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

What is the SMILES notation for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5c6ccccc6ccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cc5ccccc5c5ccccc45)cc3)c2c1[2H].

What is the InChIKey of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The InChIKey is TWOFBZZTLAOOFN-XMSJIFKPSA-N. The full InChI is InChI=1S/C50H30O/c1-4-15-36-31(12-1)28-29-44-49-43(22-11-23-46(49)51-50(36)44)48-41-20-9-7-18-39(41)47(40-19-8-10-21-42(40)48)33-26-24-32(25-27-33)45-30-34-13-2-3-14-35(34)37-16-5-6-17-38(37)45/h1-30H/i7D,8D,9D,10D,18D,19D,20D,21D.

What are the key properties of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 654.84 g/mol, XLogP of 14.35, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-phenanthren-9-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 153473853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).