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

C38H24O — CID 170653700

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

1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 170653700) has the molecular formula C38H24O and a molecular weight of 512.71 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
• PubChem CID: 170653700
• Molecular Formula: C38H24O
• Molecular Weight: 512.71 g/mol
• Exact Mass: 512.28
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C38H24O/c1-2-13-25(14-3-1)26-15-4-5-16-27(26)36-28-17-6-8-19-30(28)37(31-20-9-7-18-29(31)36)33-22-12-24-35-38(33)32-21-10-11-23-34(32)39-35/h1-24H/i1D,2D,3D,4D,5D,10D,11D,12D,13D,14D,15D,16D,21D,22D,23D,24D
• InChIKey: IRYUAOFBPGRJMI-UWVAHWKJSA-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	512.71
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 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 170653700) is 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3ccccc3c(-c3c([2H])c([2H])c([2H])c4oc5c([2H])c([2H])c([2H])c([2H])c5c34)c3ccccc23)c([2H])c1[2H].

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

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

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

1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran has a molecular weight of 512.71 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 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170653700), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).