3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran

C38H24O — CID 167406502

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran (PubChem CID 167406502) has the molecular formula C38H24O and a molecular weight of 509.69 g/mol. Its IUPAC name is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran.

Molecular Properties

• Compound Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
• PubChem CID: 167406502
• Molecular Formula: C38H24O
• Molecular Weight: 509.69 g/mol
• Exact Mass: 509.26
• IUPAC Name: 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)oc3c(-c5ccccc5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C38H24O/c1-3-12-25(13-4-1)28-20-11-21-34-29-23-22-27(24-35(29)39-38(28)34)37-32-18-9-7-16-30(32)36(26-14-5-2-6-15-26)31-17-8-10-19-33(31)37/h1-24H/i2D,5D,6D,7D,8D,9D,10D,14D,15D,16D,17D,18D,19D
• InChIKey: RYYZVVJGFKGKDA-YFUPCTQXSA-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	509.69
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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran?

The IUPAC name of 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran (CID 167406502) is 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran.

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

The canonical SMILES for 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4c(c3)oc3c(-c5ccccc5)cccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is RYYZVVJGFKGKDA-YFUPCTQXSA-N. The full InChI is InChI=1S/C38H24O/c1-3-12-25(13-4-1)28-20-11-21-34-29-23-22-27(24-35(29)39-38(28)34)37-32-18-9-7-16-30(32)36(26-14-5-2-6-15-26)31-17-8-10-19-33(31)37/h1-24H/i2D,5D,6D,7D,8D,9D,10D,14D,15D,16D,17D,18D,19D.

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

3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran has a molecular weight of 509.69 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 3-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-6-phenyldibenzofuran is sourced from PubChem (CID 167406502), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).