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

C36H22O — CID 176786307

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

1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran (PubChem CID 176786307) has the molecular formula C36H22O and a molecular weight of 488.68 g/mol. Its IUPAC name is 1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 176786307
• Molecular Formula: C36H22O
• Molecular Weight: 488.68 g/mol
• Exact Mass: 488.28
• IUPAC Name: 1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c(oc6ccccc65)c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H]
• InChI: InChI=1S/C36H22O/c1-2-12-25-23(10-1)11-9-18-28(25)36-31-16-5-3-14-29(31)35(30-15-4-6-17-32(30)36)24-20-21-27-26-13-7-8-19-33(26)37-34(27)22-24/h1-22H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,14D,15D,16D,17D,18D,20D,21D,22D
• InChIKey: SMIXLQKVVGNXBV-FZZUZUMGSA-N
• XLogP: 10.38
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 2
• Heavy Atoms: 37
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	488.68
LogP ≤ 5	10.38
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 1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran (CID 176786307) is 1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4c([2H])c([2H])c5c(oc6ccccc65)c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c1[2H].

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

The InChIKey is SMIXLQKVVGNXBV-FZZUZUMGSA-N. The full InChI is InChI=1S/C36H22O/c1-2-12-25-23(10-1)11-9-18-28(25)36-31-16-5-3-14-29(31)35(30-15-4-6-17-32(30)36)24-20-21-27-26-13-7-8-19-33(26)37-34(27)22-24/h1-22H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,14D,15D,16D,17D,18D,20D,21D,22D.

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

1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 488.68 g/mol, XLogP of 10.38, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4-trideuterio-3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 176786307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).