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

C42H26O — CID 171420902

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 171420902) has the molecular formula C42H26O and a molecular weight of 554.72 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 171420902
• Molecular Formula: C42H26O
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)oc3cc5ccccc5cc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4ccccc4)c3)c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-15-10-16-31(23-28)41-34-17-6-8-19-36(34)42(37-20-9-7-18-35(37)41)32-21-22-33-38-24-29-13-4-5-14-30(29)25-40(38)43-39(33)26-32/h1-26H/i6D,7D,8D,9D,17D,18D,19D,20D
• InChIKey: XUEUSWBTVMCEIK-DZBVGMEWSA-N
• XLogP: 12.05
• 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	554.72
LogP ≤ 5	12.05
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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 171420902) is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4c(c3)oc3cc5ccccc5cc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4ccccc4)c3)c2c1[2H].

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

The InChIKey is XUEUSWBTVMCEIK-DZBVGMEWSA-N. The full InChI is InChI=1S/C42H26O/c1-2-11-27(12-3-1)28-15-10-16-31(23-28)41-34-17-6-8-19-36(34)42(37-20-9-7-18-35(37)41)32-21-22-33-38-24-29-13-4-5-14-30(29)25-40(38)43-39(33)26-32/h1-26H/i6D,7D,8D,9D,17D,18D,19D,20D.

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 554.72 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 171420902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).