1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran

C38H24O — CID 167405439

About 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran

1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 167405439) has the molecular formula C38H24O and a molecular weight of 513.71 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 167405439
• Molecular Formula: C38H24O
• Molecular Weight: 513.71 g/mol
• Exact Mass: 513.29
• IUPAC Name: 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1cc2c(-c3c([2H])c([2H])cc(-c4cc([2H])c([2H])c([2H])c4)c3[2H])c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c2cc1[2H]
• InChI: InChI=1S/C38H24O/c1-2-11-25(12-3-1)26-13-10-14-27(23-26)37-30-16-4-6-18-32(30)38(33-19-7-5-17-31(33)37)28-21-22-36-34(24-28)29-15-8-9-20-35(29)39-36/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,14D,15D,20D,21D,22D,23D,24D
• InChIKey: CZPNWKHSKMQIRJ-OLBGIFIISA-N
• XLogP: 10.89
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	513.71
LogP ≤ 5	10.89
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 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 167405439) is 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1cc2c(-c3c([2H])c([2H])cc(-c4cc([2H])c([2H])c([2H])c4)c3[2H])c3cc([2H])c([2H])cc3c(-c3c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c4c3[2H])c2cc1[2H].

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

The InChIKey is CZPNWKHSKMQIRJ-OLBGIFIISA-N. The full InChI is InChI=1S/C38H24O/c1-2-11-25(12-3-1)26-13-10-14-27(23-26)37-30-16-4-6-18-32(30)38(33-19-7-5-17-31(33)37)28-21-22-36-34(24-28)29-15-8-9-20-35(29)39-36/h1-24H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,14D,15D,20D,21D,22D,23D,24D.

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

1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 513.71 g/mol, XLogP of 10.89, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,9-heptadeuterio-8-[2,3,6,7-tetradeuterio-10-[2,3,6-trideuterio-5-(3,4,5-trideuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 167405439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).