3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

C48H30O — CID 170662233

About 3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran

3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170662233) has the molecular formula C48H30O and a molecular weight of 625.79 g/mol. Its IUPAC name is 3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170662233
• Molecular Formula: C48H30O
• Molecular Weight: 625.79 g/mol
• Exact Mass: 625.25
• IUPAC Name: 3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c(-c2ccccc2)c([2H])c(-c2c3ccccc3c(-c3ccc4c(c3)oc3cc5ccccc5cc34)c3ccccc23)c([2H])c1-c1ccccc1
• InChI: InChI=1S/C48H30O/c1-3-13-31(14-4-1)36-25-37(32-15-5-2-6-16-32)27-38(26-36)48-42-21-11-9-19-40(42)47(41-20-10-12-22-43(41)48)35-23-24-39-44-28-33-17-7-8-18-34(33)29-46(44)49-45(39)30-35/h1-30H/i25D,26D,27D
• InChIKey: KBEJADXFJXZPLO-ONVRLVSZSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	625.79
LogP ≤ 5	13.71
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-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170662233) is 3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c(-c2ccccc2)c([2H])c(-c2c3ccccc3c(-c3ccc4c(c3)oc3cc5ccccc5cc34)c3ccccc23)c([2H])c1-c1ccccc1.

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

The InChIKey is KBEJADXFJXZPLO-ONVRLVSZSA-N. The full InChI is InChI=1S/C48H30O/c1-3-13-31(14-4-1)36-25-37(32-15-5-2-6-16-32)27-38(26-36)48-42-21-11-9-19-40(42)47(41-20-10-12-22-43(41)48)35-23-24-39-44-28-33-17-7-8-18-34(33)29-46(44)49-45(39)30-35/h1-30H/i25D,26D,27D.

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

3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 625.79 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-[10-(2,4,6-trideuterio-3,5-diphenylphenyl)anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170662233), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).