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

C54H32O2 — CID 165169787

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

2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran (PubChem CID 165169787) has the molecular formula C54H32O2 and a molecular weight of 720.90 g/mol. Its IUPAC name is 2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran
• PubChem CID: 165169787
• Molecular Formula: C54H32O2
• Molecular Weight: 720.90 g/mol
• Exact Mass: 720.29
• IUPAC Name: 2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4c(-c5ccc6oc7ccccc7c6c5)ccc5oc6ccccc6c45)c3)c2c1[2H]
• InChI: InChI=1S/C54H32O2/c1-2-17-37-33(13-1)14-12-24-40(37)53-43-21-5-3-19-41(43)51(42-20-4-6-22-44(42)53)35-15-11-16-36(31-35)52-38(28-30-50-54(52)45-23-8-10-26-48(45)56-50)34-27-29-49-46(32-34)39-18-7-9-25-47(39)55-49/h1-32H/i3D,4D,5D,6D,19D,20D,21D,22D
• InChIKey: VFPQVBKOZYJNQD-BJFPTHIOSA-N
• XLogP: 15.61
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 4
• Heavy Atoms: 56
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	720.90
LogP ≤ 5	15.61
H-Bond Donors ≤ 5	0
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-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran?

The IUPAC name of 2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran (CID 165169787) is 2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran.

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

The canonical SMILES for 2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3cccc4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc(-c4c(-c5ccc6oc7ccccc7c6c5)ccc5oc6ccccc6c45)c3)c2c1[2H].

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

The InChIKey is VFPQVBKOZYJNQD-BJFPTHIOSA-N. The full InChI is InChI=1S/C54H32O2/c1-2-17-37-33(13-1)14-12-24-40(37)53-43-21-5-3-19-41(43)51(42-20-4-6-22-44(42)53)35-15-11-16-36(31-35)52-38(28-30-50-54(52)45-23-8-10-26-48(45)56-50)34-27-29-49-46(32-34)39-18-7-9-25-47(39)55-49/h1-32H/i3D,4D,5D,6D,19D,20D,21D,22D.

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

2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran has a molecular weight of 720.90 g/mol, XLogP of 15.61, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 2-dibenzofuran-2-yl-1-[3-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]dibenzofuran is sourced from PubChem (CID 165169787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).