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

C48H30O — CID 167406531

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

1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran (PubChem CID 167406531) has the molecular formula C48H30O and a molecular weight of 633.83 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
• PubChem CID: 167406531
• Molecular Formula: C48H30O
• Molecular Weight: 633.83 g/mol
• Exact Mass: 633.30
• IUPAC Name: 1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5ccc6cc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)ccc6c5)c([2H])c([2H])c4c23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-12-31(13-4-1)38-20-11-21-44-48(38)43-27-26-36(30-45(43)49-44)34-22-23-35-29-37(25-24-33(35)28-34)47-41-18-9-7-16-39(41)46(32-14-5-2-6-15-32)40-17-8-10-19-42(40)47/h1-30H/i1D,3D,4D,11D,12D,13D,20D,21D,26D,27D,30D
• InChIKey: CLQKKVZMJLIQKF-PCMKNXBZSA-N
• XLogP: 13.71
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 49
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	633.83
LogP ≤ 5	13.71
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 1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran?

The IUPAC name of 1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran (CID 167406531) is 1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3oc4c([2H])c(-c5ccc6cc(-c7c8ccccc8c(-c8ccccc8)c8ccccc78)ccc6c5)c([2H])c([2H])c4c23)c([2H])c1[2H].

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

The InChIKey is CLQKKVZMJLIQKF-PCMKNXBZSA-N. The full InChI is InChI=1S/C48H30O/c1-3-12-31(13-4-1)38-20-11-21-44-48(38)43-27-26-36(30-45(43)49-44)34-22-23-35-29-37(25-24-33(35)28-34)47-41-18-9-7-16-39(41)46(32-14-5-2-6-15-32)40-17-8-10-19-42(40)47/h1-30H/i1D,3D,4D,11D,12D,13D,20D,21D,26D,27D,30D.

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

1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran has a molecular weight of 633.83 g/mol, XLogP of 13.71, 4 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,4,6,7,8-hexadeuterio-9-(2,3,4,5,6-pentadeuteriophenyl)-3-[6-(10-phenylanthracen-9-yl)naphthalen-2-yl]dibenzofuran is sourced from PubChem (CID 167406531), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).