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

C52H32O — CID 167405579

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

3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran (PubChem CID 167405579) has the molecular formula C52H32O and a molecular weight of 685.91 g/mol. Its IUPAC name is 3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran.

Molecular Properties

• Compound Name: 3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
• PubChem CID: 167405579
• Molecular Formula: C52H32O
• Molecular Weight: 685.91 g/mol
• Exact Mass: 685.33
• IUPAC Name: 3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cc(-c5ccc6c(c5)oc5cc(-c7ccc8ccccc8c7)ccc56)ccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C52H32O/c1-2-11-34(12-3-1)51-45-14-6-8-16-47(45)52(48-17-9-7-15-46(48)51)42-23-22-36-29-38(20-21-39(36)30-42)41-25-27-44-43-26-24-40(31-49(43)53-50(44)32-41)37-19-18-33-10-4-5-13-35(33)28-37/h1-32H/i1D,2D,3D,6D,7D,8D,9D,11D,12D,14D,15D,16D,17D
• InChIKey: JNFHPFBYVJXYLN-SYCYICNTSA-N
• XLogP: 14.87
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 53
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	685.91
LogP ≤ 5	14.87
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 3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran?

The IUPAC name of 3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran (CID 167405579) is 3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran.

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

The canonical SMILES for 3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4cc(-c5ccc6c(c5)oc5cc(-c7ccc8ccccc8c7)ccc56)ccc4c3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is JNFHPFBYVJXYLN-SYCYICNTSA-N. The full InChI is InChI=1S/C52H32O/c1-2-11-34(12-3-1)51-45-14-6-8-16-47(45)52(48-17-9-7-15-46(48)51)42-23-22-36-29-38(20-21-39(36)30-42)41-25-27-44-43-26-24-40(31-49(43)53-50(44)32-41)37-19-18-33-10-4-5-13-35(33)28-37/h1-32H/i1D,2D,3D,6D,7D,8D,9D,11D,12D,14D,15D,16D,17D.

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

3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran has a molecular weight of 685.91 g/mol, XLogP of 14.87, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 3-naphthalen-2-yl-7-[6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]dibenzofuran is sourced from PubChem (CID 167405579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).