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

C39H26O — CID 167419564

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

1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 167419564) has the molecular formula C39H26O and a molecular weight of 523.72 g/mol. Its IUPAC name is 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 167419564
• Molecular Formula: C39H26O
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.28
• IUPAC Name: 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C39H26O/c1-2-11-26(12-3-1)25-35-30-13-4-6-15-32(30)38(33-16-7-5-14-31(33)35)28-23-21-27(22-24-28)29-18-10-20-37-39(29)34-17-8-9-19-36(34)40-37/h1-24H,25H2/i1D,2D,3D,4D,5D,6D,7D,11D,12D,13D,14D,15D,16D
• InChIKey: LNXDXNDKTNWDTB-HXVPAKNWSA-N
• XLogP: 10.82
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 40
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	523.72
LogP ≤ 5	10.82
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 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran (CID 167419564) is 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran is [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5oc6ccccc6c45)cc3)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is LNXDXNDKTNWDTB-HXVPAKNWSA-N. The full InChI is InChI=1S/C39H26O/c1-2-11-26(12-3-1)25-35-30-13-4-6-15-32(30)38(33-16-7-5-14-31(33)35)28-23-21-27(22-24-28)29-18-10-20-37-39(29)34-17-8-9-19-36(34)40-37/h1-24H,25H2/i1D,2D,3D,4D,5D,6D,7D,11D,12D,13D,14D,15D,16D.

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

1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 523.72 g/mol, XLogP of 10.82, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 167419564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).