2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran

C46H28O — CID 167407319

About 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran (PubChem CID 167407319) has the molecular formula C46H28O and a molecular weight of 604.78 g/mol. Its IUPAC name is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
• PubChem CID: 167407319
• Molecular Formula: C46H28O
• Molecular Weight: 604.78 g/mol
• Exact Mass: 604.26
• IUPAC Name: 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H]
• InChI: InChI=1S/C46H28O/c1-2-12-30-27-32(22-21-29(30)11-1)45-37-16-5-7-18-39(37)46(40-19-8-6-17-38(40)45)41-25-24-33(34-13-3-4-14-35(34)41)31-23-26-44-42(28-31)36-15-9-10-20-43(36)47-44/h1-28H/i5D,6D,7D,8D,16D,17D,18D,19D
• InChIKey: NCTQZNJHPDJXEI-OROYGOIVSA-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 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran?

The IUPAC name of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran (CID 167407319) is 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran.

What is the SMILES notation for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran?

The canonical SMILES for 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4ccccc4c3)c2c1[2H].

What is the InChIKey of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran?

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

What are the key properties of 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran?

2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran 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 2-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-2-ylanthracen-9-yl)naphthalen-1-yl]dibenzofuran is sourced from PubChem (CID 167407319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).