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

C49H32O — CID 167419176

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

6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran (PubChem CID 167419176) has the molecular formula C49H32O and a molecular weight of 649.87 g/mol. Its IUPAC name is 6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran.

Molecular Properties

• Compound Name: 6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran
• PubChem CID: 167419176
• Molecular Formula: C49H32O
• Molecular Weight: 649.87 g/mol
• Exact Mass: 649.33
• IUPAC Name: 6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5c4oc4cc(-c6ccccc6)ccc45)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C49H32O/c1-3-14-32(15-4-1)30-46-37-20-9-11-22-41(37)48(42-23-12-10-21-38(42)46)43-29-28-39(35-18-7-8-19-36(35)43)44-24-13-25-45-40-27-26-34(31-47(40)50-49(44)45)33-16-5-2-6-17-33/h1-29,31H,30H2/i1D,3D,4D,9D,10D,11D,12D,14D,15D,20D,21D,22D,23D
• InChIKey: LJSXNWYFXSQWKZ-WDYFXUTLSA-N
• XLogP: 13.64
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 5
• Heavy Atoms: 50
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	649.87
LogP ≤ 5	13.64
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 6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran?

The IUPAC name of 6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran (CID 167419176) is 6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran.

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

The canonical SMILES for 6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(Cc2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc(-c4cccc5c4oc4cc(-c6ccccc6)ccc45)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

The InChIKey is LJSXNWYFXSQWKZ-WDYFXUTLSA-N. The full InChI is InChI=1S/C49H32O/c1-3-14-32(15-4-1)30-46-37-20-9-11-22-41(37)48(42-23-12-10-21-38(42)46)43-29-28-39(35-18-7-8-19-36(35)43)44-24-13-25-45-40-27-26-34(31-47(40)50-49(44)45)33-16-5-2-6-17-33/h1-29,31H,30H2/i1D,3D,4D,9D,10D,11D,12D,14D,15D,20D,21D,22D,23D.

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

6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran has a molecular weight of 649.87 g/mol, XLogP of 13.64, 5 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 6-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[(2,3,4,5,6-pentadeuteriophenyl)methyl]anthracen-9-yl]naphthalen-1-yl]-3-phenyldibenzofuran is sourced from PubChem (CID 167419176), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).