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

C48H30O — CID 170663689

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

2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (PubChem CID 170663689) has the molecular formula C48H30O and a molecular weight of 630.82 g/mol. Its IUPAC name is 2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

Molecular Properties

• Compound Name: 2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• PubChem CID: 170663689
• Molecular Formula: C48H30O
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.28
• IUPAC Name: 2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3ccccc3)c([2H])c(-c3c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc34)c2[2H])c([2H])c1[2H]
• 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)48-41-21-11-9-19-39(41)47(40-20-10-12-22-42(40)48)35-23-24-45-43(29-35)44-28-33-17-7-8-18-34(33)30-46(44)49-45/h1-30H/i1D,3D,4D,13D,14D,25D,26D,27D
• InChIKey: MOUGFBWRVHLUPX-UXECGHDLSA-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	630.82
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 2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran?

The IUPAC name of 2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran (CID 170663689) is 2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran.

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

The canonical SMILES for 2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3ccccc3)c([2H])c(-c3c4ccccc4c(-c4ccc5oc6cc7ccccc7cc6c5c4)c4ccccc34)c2[2H])c([2H])c1[2H].

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

The InChIKey is MOUGFBWRVHLUPX-UXECGHDLSA-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)48-41-21-11-9-19-39(41)47(40-20-10-12-22-42(40)48)35-23-24-45-43(29-35)44-28-33-17-7-8-18-34(33)30-46(44)49-45/h1-30H/i1D,3D,4D,13D,14D,25D,26D,27D.

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

2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran has a molecular weight of 630.82 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 2-[10-[2,4,6-trideuterio-3-(2,3,4,5,6-pentadeuteriophenyl)-5-phenylphenyl]anthracen-9-yl]naphtho[2,3-b][1]benzofuran is sourced from PubChem (CID 170663689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).