1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran

C42H26O — CID 167405238

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

1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran (PubChem CID 167405238) has the molecular formula C42H26O and a molecular weight of 557.74 g/mol. Its IUPAC name is 1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
• PubChem CID: 167405238
• Molecular Formula: C42H26O
• Molecular Weight: 557.74 g/mol
• Exact Mass: 557.27
• IUPAC Name: 1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran
• SMILES: [2H]c1cc2c(-c3cccc(-c4c([2H])c([2H])c([2H])c5c4oc4c([2H])c([2H])c([2H])c([2H])c45)c3)c3cc([2H])c([2H])cc3c(-c3ccc4ccccc4c3)c2cc1[2H]
• InChI: InChI=1S/C42H26O/c1-2-12-28-25-31(24-23-27(28)11-1)41-36-18-5-3-16-34(36)40(35-17-4-6-19-37(35)41)30-14-9-13-29(26-30)32-20-10-21-38-33-15-7-8-22-39(33)43-42(32)38/h1-26H/i3D,4D,5D,6D,7D,8D,10D,15D,20D,21D,22D
• InChIKey: JZJYCXZWMGEYNU-MDMQXCOESA-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 1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran (CID 167405238) is 1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran is [2H]c1cc2c(-c3cccc(-c4c([2H])c([2H])c([2H])c5c4oc4c([2H])c([2H])c([2H])c([2H])c45)c3)c3cc([2H])c([2H])cc3c(-c3ccc4ccccc4c3)c2cc1[2H].

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

The InChIKey is JZJYCXZWMGEYNU-MDMQXCOESA-N. The full InChI is InChI=1S/C42H26O/c1-2-12-28-25-31(24-23-27(28)11-1)41-36-18-5-3-16-34(36)40(35-17-4-6-19-37(35)41)30-14-9-13-29(26-30)32-20-10-21-38-33-15-7-8-22-39(33)43-42(32)38/h1-26H/i3D,4D,5D,6D,7D,8D,10D,15D,20D,21D,22D.

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

1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]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 1,2,3,4,7,8,9-heptadeuterio-6-[3-(2,3,6,7-tetradeuterio-10-naphthalen-2-ylanthracen-9-yl)phenyl]dibenzofuran is sourced from PubChem (CID 167405238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).