2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol

C44H28O2 — CID 170663620

About 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol

2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol (PubChem CID 170663620) has the molecular formula C44H28O2 and a molecular weight of 592.73 g/mol. Its IUPAC name is 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol.

Molecular Properties

• Compound Name: 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol
• PubChem CID: 170663620
• Molecular Formula: C44H28O2
• Molecular Weight: 592.73 g/mol
• Exact Mass: 592.23
• IUPAC Name: 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol
• SMILES: [2H]c1c([2H])c(O)c([2H])c(-c2ccc3c(c2)oc2ccc(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)cc23)c1[2H]
• InChI: InChI=1S/C44H28O2/c45-34-12-8-11-31(25-34)32-21-23-35-40-26-33(22-24-41(40)46-42(35)27-32)44-38-15-6-4-13-36(38)43(37-14-5-7-16-39(37)44)30-19-17-29(18-20-30)28-9-2-1-3-10-28/h1-27,45H/i8D,11D,12D,25D
• InChIKey: HZOSWYNUFRZHFQ-SYVAPNLASA-N
• XLogP: 12.27
• TPSA: 33.37 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	592.73
LogP ≤ 5	12.27
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	2

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-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol?

The IUPAC name of 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol (CID 170663620) is 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol.

What is the SMILES notation for 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol?

The canonical SMILES for 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol is [2H]c1c([2H])c(O)c([2H])c(-c2ccc3c(c2)oc2ccc(-c4c5ccccc5c(-c5ccc(-c6ccccc6)cc5)c5ccccc45)cc23)c1[2H].

What is the InChIKey of 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol?

The InChIKey is HZOSWYNUFRZHFQ-SYVAPNLASA-N. The full InChI is InChI=1S/C44H28O2/c45-34-12-8-11-31(25-34)32-21-23-35-40-26-33(22-24-41(40)46-42(35)27-32)44-38-15-6-4-13-36(38)43(37-14-5-7-16-39(37)44)30-19-17-29(18-20-30)28-9-2-1-3-10-28/h1-27,45H/i8D,11D,12D,25D.

What are the key properties of 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol?

2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol has a molecular weight of 592.73 g/mol, XLogP of 12.27, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2,3,4,6-tetradeuterio-5-[8-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran-3-yl]phenol is sourced from PubChem (CID 170663620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).