2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran

C44H28O — CID 170662791

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

2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170662791) has the molecular formula C44H28O and a molecular weight of 578.74 g/mol. Its IUPAC name is 2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 170662791
• Molecular Formula: C44H28O
• Molecular Weight: 578.74 g/mol
• Exact Mass: 578.25
• IUPAC Name: 2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c([2H])c([2H])c(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)c32)c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-13-29(14-4-1)30-25-27-32(28-26-30)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)38-22-12-24-40-44(38)43-33(21-11-23-39(43)45-40)31-15-5-2-6-16-31/h1-28H/i11D,12D,21D,22D,23D,24D
• InChIKey: RRSGXIBNBJMNAX-TZJTYMLRSA-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	578.74
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 2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170662791) is 2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c(-c2ccccc2)c2c(oc3c([2H])c([2H])c([2H])c(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)c32)c1[2H].

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

The InChIKey is RRSGXIBNBJMNAX-TZJTYMLRSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)30-25-27-32(28-26-30)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)38-22-12-24-40-44(38)43-33(21-11-23-39(43)45-40)31-15-5-2-6-16-31/h1-28H/i11D,12D,21D,22D,23D,24D.

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

2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 578.74 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 2,3,4,6,7,8-hexadeuterio-1-phenyl-9-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).