2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran

C42H26O — CID 170662535

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

2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran (PubChem CID 170662535) has the molecular formula C42H26O and a molecular weight of 557.74 g/mol. Its IUPAC name is 2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
• PubChem CID: 170662535
• Molecular Formula: C42H26O
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.27
• IUPAC Name: 2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-27(13-3-1)30-24-28-14-4-5-15-31(28)38(26-30)42-35-19-8-6-17-33(35)41(34-18-7-9-20-36(34)42)29-22-23-40-37(25-29)32-16-10-11-21-39(32)43-40/h1-26H/i1D,2D,3D,4D,5D,12D,13D,14D,15D,24D,26D
• InChIKey: ZKOGPMIZRZCETH-DRCCGFMESA-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	557.74
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 2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran (CID 170662535) is 2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c1[2H].

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

The InChIKey is ZKOGPMIZRZCETH-DRCCGFMESA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-27(13-3-1)30-24-28-14-4-5-15-31(28)38(26-30)42-35-19-8-6-17-33(35)41(34-18-7-9-20-36(34)42)29-22-23-40-37(25-29)32-16-10-11-21-39(32)43-40/h1-26H/i1D,2D,3D,4D,5D,12D,13D,14D,15D,24D,26D.

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

2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran has a molecular weight of 557.74 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 2-[10-[2,4,5,6,7,8-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).