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

C46H28O — CID 153473719

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

7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 153473719) has the molecular formula C46H28O and a molecular weight of 604.78 g/mol. Its IUPAC name is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 153473719
• Molecular Formula: C46H28O
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.26
• IUPAC Name: 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)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(-c3ccc4cc(-c5ccccc5)ccc4c3)c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-11-29(12-3-1)31-21-22-33-28-34(24-23-32(33)27-31)43-36-15-6-8-17-38(36)44(39-18-9-7-16-37(39)43)40-19-10-20-42-45(40)41-26-25-30-13-4-5-14-35(30)46(41)47-42/h1-28H/i6D,7D,8D,9D,15D,16D,17D,18D
• InChIKey: VLRAOWLUMBENDB-SEUGGBKUSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.78
LogP ≤ 5	13.20
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-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 153473719) is 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)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-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The canonical SMILES for 7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)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(-c3ccc4cc(-c5ccccc5)ccc4c3)c2c1[2H].

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

The InChIKey is VLRAOWLUMBENDB-SEUGGBKUSA-N. The full InChI is InChI=1S/C46H28O/c1-2-11-29(12-3-1)31-21-22-33-28-34(24-23-32(33)27-31)43-36-15-6-8-17-38(36)44(39-18-9-7-16-37(39)43)40-19-10-20-42-45(40)41-26-25-30-13-4-5-14-35(30)46(41)47-42/h1-28H/i6D,7D,8D,9D,15D,16D,17D,18D.

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

7-[1,2,3,4,5,6,7,8-octadeuterio-10-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran has a molecular weight of 604.78 g/mol, XLogP of 13.20, 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-(6-phenylnaphthalen-2-yl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 153473719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).