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

C42H26O — CID 153474815

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran (PubChem CID 153474815) has the molecular formula C42H26O and a molecular weight of 554.72 g/mol. Its IUPAC name is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 153474815
• Molecular Formula: C42H26O
• Molecular Weight: 554.72 g/mol
• Exact Mass: 554.25
• IUPAC Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc(-c4ccccc4)cc4ccccc34)c2c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-13-27(14-3-1)29-25-28-15-4-5-16-30(28)37(26-29)41-33-19-8-6-17-31(33)40(32-18-7-9-20-34(32)41)36-22-12-24-39-42(36)35-21-10-11-23-38(35)43-39/h1-26H/i6D,7D,8D,9D,17D,18D,19D,20D
• InChIKey: HYKFATKMIDUXAX-DZBVGMEWSA-N
• XLogP: 12.05
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 43
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	554.72
LogP ≤ 5	12.05
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 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran (CID 153474815) is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4oc5ccccc5c34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cc(-c4ccccc4)cc4ccccc34)c2c1[2H].

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

The InChIKey is HYKFATKMIDUXAX-DZBVGMEWSA-N. The full InChI is InChI=1S/C42H26O/c1-2-13-27(14-3-1)29-25-28-15-4-5-16-30(28)37(26-29)41-33-19-8-6-17-31(33)40(32-18-7-9-20-34(32)41)36-22-12-24-39-42(36)35-21-10-11-23-38(35)43-39/h1-26H/i6D,7D,8D,9D,17D,18D,19D,20D.

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 554.72 g/mol, XLogP of 12.05, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylnaphthalen-1-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 153474815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).