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

C44H28O — CID 170663337

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

1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 170663337) has the molecular formula C44H28O and a molecular weight of 588.80 g/mol. Its IUPAC name is 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 170663337
• Molecular Formula: C44H28O
• Molecular Weight: 588.80 g/mol
• Exact Mass: 588.31
• IUPAC Name: 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3ccccc3c(-c3ccc(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])cc3)c3ccccc23)c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-2-12-30(13-3-1)33-14-4-5-16-35(33)44-38-19-8-6-17-36(38)43(37-18-7-9-20-39(37)44)31-24-22-29(23-25-31)32-26-27-42-40(28-32)34-15-10-11-21-41(34)45-42/h1-28H/i1D,2D,3D,4D,5D,10D,11D,12D,13D,14D,15D,16D,21D,26D,27D,28D
• InChIKey: NDVFVZSECQKUAO-DAHCNCPUSA-N
• XLogP: 12.56
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	588.80
LogP ≤ 5	12.56
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-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran (CID 170663337) is 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c([2H])c2-c2c3ccccc3c(-c3ccc(-c4c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c5c4[2H])cc3)c3ccccc23)c([2H])c1[2H].

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

The InChIKey is NDVFVZSECQKUAO-DAHCNCPUSA-N. The full InChI is InChI=1S/C44H28O/c1-2-12-30(13-3-1)33-14-4-5-16-35(33)44-38-19-8-6-17-36(38)43(37-18-7-9-20-39(37)44)31-24-22-29(23-25-31)32-26-27-42-40(28-32)34-15-10-11-21-41(34)45-42/h1-28H/i1D,2D,3D,4D,5D,10D,11D,12D,13D,14D,15D,16D,21D,26D,27D,28D.

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

1,2,3,4,6,7,9-heptadeuterio-8-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 588.80 g/mol, XLogP of 12.56, 4 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-[4-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 170663337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).