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

C44H28O — CID 170662501

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

1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran (PubChem CID 170662501) has the molecular formula C44H28O and a molecular weight of 583.77 g/mol. Its IUPAC name is 1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran
• PubChem CID: 170662501
• Molecular Formula: C44H28O
• Molecular Weight: 583.77 g/mol
• Exact Mass: 583.28
• IUPAC Name: 1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c(-c7ccccc7)c([2H])c6c45)c4ccccc34)c2)c([2H])c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-33(27-31)42-34-19-7-9-21-36(34)43(37-22-10-8-20-35(37)42)38-23-12-24-41-44(38)39-28-32(25-26-40(39)45-41)30-15-5-2-6-16-30/h1-28H/i1D,3D,4D,12D,13D,14D,23D,24D,25D,26D,28D
• InChIKey: SINPLBFAFKHNFY-MWMKRYKZSA-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 1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran?

The IUPAC name of 1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran (CID 170662501) is 1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran.

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

The canonical SMILES for 1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c(-c7ccccc7)c([2H])c6c45)c4ccccc34)c2)c([2H])c1[2H].

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

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

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

1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran 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 1,3,4,6,7,8-hexadeuterio-9-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-2-phenyldibenzofuran is sourced from PubChem (CID 170662501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).