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

C38H24O — CID 167405719

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

1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (PubChem CID 167405719) has the molecular formula C38H24O and a molecular weight of 507.68 g/mol. Its IUPAC name is 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
• PubChem CID: 167405719
• Molecular Formula: C38H24O
• Molecular Weight: 507.68 g/mol
• Exact Mass: 507.25
• IUPAC Name: 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1[2H]
• InChI: InChI=1S/C38H24O/c1-2-11-25(12-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)28-14-10-13-26(23-28)27-21-22-30-29-15-8-9-20-35(29)39-36(30)24-27/h1-24H/i8D,9D,10D,13D,14D,15D,20D,21D,22D,23D,24D
• InChIKey: QQXQRZKIJBYMRX-OXRNWGCLSA-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	507.68
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 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (CID 167405719) is 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is [2H]c1c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c(-c2c3ccccc3c(-c3ccccc3)c3ccccc23)c1[2H].

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

The InChIKey is QQXQRZKIJBYMRX-OXRNWGCLSA-N. The full InChI is InChI=1S/C38H24O/c1-2-11-25(12-3-1)37-31-16-4-6-18-33(31)38(34-19-7-5-17-32(34)37)28-14-10-13-26(23-28)27-21-22-30-29-15-8-9-20-35(29)39-36(30)24-27/h1-24H/i8D,9D,10D,13D,14D,15D,20D,21D,22D,23D,24D.

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

1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran has a molecular weight of 507.68 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 1,2,3,4,6,8,9-heptadeuterio-7-[2,3,4,6-tetradeuterio-5-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is sourced from PubChem (CID 167405719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).