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

C44H28O — CID 153474857

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

2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 153474857) has the molecular formula C44H28O and a molecular weight of 580.76 g/mol. Its IUPAC name is 2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 153474857
• Molecular Formula: C44H28O
• Molecular Weight: 580.76 g/mol
• Exact Mass: 580.26
• IUPAC Name: 2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4ccccc4)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c2c1[2H]
• InChI: InChI=1S/C44H28O/c1-2-11-29(12-3-1)32-13-10-14-34(27-32)44-38-18-6-4-16-36(38)43(37-17-5-7-19-39(37)44)31-23-21-30(22-24-31)33-25-26-42-40(28-33)35-15-8-9-20-41(35)45-42/h1-28H/i4D,5D,6D,7D,16D,17D,18D,19D
• InChIKey: VQGZSBIFXJRXSR-VPFDALNTSA-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	580.76
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-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran (CID 153474857) is 2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc(-c4ccccc4)c3)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4ccc5oc6ccccc6c5c4)cc3)c2c1[2H].

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

The InChIKey is VQGZSBIFXJRXSR-VPFDALNTSA-N. The full InChI is InChI=1S/C44H28O/c1-2-11-29(12-3-1)32-13-10-14-34(27-32)44-38-18-6-4-16-36(38)43(37-17-5-7-19-39(37)44)31-23-21-30(22-24-31)33-25-26-42-40(28-33)35-15-8-9-20-41(35)45-42/h1-28H/i4D,5D,6D,7D,16D,17D,18D,19D.

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

2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 580.76 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-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 153474857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).