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

C46H28O — CID 153473799

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

8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (PubChem CID 153473799) has the molecular formula C46H28O and a molecular weight of 604.78 g/mol. Its IUPAC name is 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

Molecular Properties

• Compound Name: 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• PubChem CID: 153473799
• Molecular Formula: C46H28O
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.26
• IUPAC Name: 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5c6ccccc6ccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-11-33-27-34(22-19-29(33)9-1)30-17-20-32(21-18-30)44-37-13-5-7-15-39(37)45(40-16-8-6-14-38(40)44)35-24-26-43-42(28-35)41-25-23-31-10-3-4-12-36(31)46(41)47-43/h1-28H/i5D,6D,7D,8D,13D,14D,15D,16D
• InChIKey: OPHISNMRFZKTLR-QJHGOAIKSA-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 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran?

The IUPAC name of 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran (CID 153473799) is 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran.

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

The canonical SMILES for 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc4oc5c6ccccc6ccc5c4c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5ccccc5c4)cc3)c2c1[2H].

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

The InChIKey is OPHISNMRFZKTLR-QJHGOAIKSA-N. The full InChI is InChI=1S/C46H28O/c1-2-11-33-27-34(22-19-29(33)9-1)30-17-20-32(21-18-30)44-37-13-5-7-15-39(37)45(40-16-8-6-14-38(40)44)35-24-26-43-42(28-35)41-25-23-31-10-3-4-12-36(31)46(41)47-43/h1-28H/i5D,6D,7D,8D,13D,14D,15D,16D.

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

8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)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 8-[1,2,3,4,5,6,7,8-octadeuterio-10-(4-naphthalen-2-ylphenyl)anthracen-9-yl]naphtho[1,2-b][1]benzofuran is sourced from PubChem (CID 153473799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).