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

C39H26O — CID 167418981

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran (PubChem CID 167418981) has the molecular formula C39H26O and a molecular weight of 523.72 g/mol. Its IUPAC name is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran.

Molecular Properties

• Compound Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran
• PubChem CID: 167418981
• Molecular Formula: C39H26O
• Molecular Weight: 523.72 g/mol
• Exact Mass: 523.28
• IUPAC Name: 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4oc5cccc(-c6ccccc6)c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C39H26O/c1-3-13-26(14-4-1)25-34-29-17-7-9-19-31(29)37(32-20-10-8-18-30(32)34)33-22-12-24-36-39(33)38-28(21-11-23-35(38)40-36)27-15-5-2-6-16-27/h1-24H,25H2/i1D,3D,4D,7D,8D,9D,10D,13D,14D,17D,18D,19D,20D
• InChIKey: IXYRUJHWVCGANM-SFOHHKRNSA-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-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran?

The IUPAC name of 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran (CID 167418981) is 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran.

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

The canonical SMILES for 1-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3cccc4oc5cccc(-c6ccccc6)c5c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

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

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

1-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran 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-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]-9-phenyldibenzofuran is sourced from PubChem (CID 167418981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).