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

C44H28O — CID 167406147

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

1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (PubChem CID 167406147) has the molecular formula C44H28O and a molecular weight of 583.77 g/mol. Its IUPAC name is 1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
• PubChem CID: 167406147
• Molecular Formula: C44H28O
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.28
• IUPAC Name: 1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)c([2H])c([2H])c([2H])c4c3c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-12-29(13-4-1)33-26-27-41-40(28-33)39-21-11-20-34(44(39)45-41)30-22-24-32(25-23-30)43-37-18-9-7-16-35(37)42(31-14-5-2-6-15-31)36-17-8-10-19-38(36)43/h1-28H/i1D,3D,4D,11D,12D,13D,20D,21D,26D,27D,28D
• InChIKey: KLTYAICCTHAFRH-RUOXVZSFSA-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	583.77
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 1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran?

The IUPAC name of 1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran (CID 167406147) is 1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3oc4c(-c5ccc(-c6c7ccccc7c(-c7ccccc7)c7ccccc67)cc5)c([2H])c([2H])c([2H])c4c3c2[2H])c([2H])c1[2H].

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

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

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

1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran has a molecular weight of 583.77 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 1,2,3,6,7,9-hexadeuterio-8-(2,3,4,5,6-pentadeuteriophenyl)-4-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran is sourced from PubChem (CID 167406147), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).