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

C52H32O — CID 167406416

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

1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 167406416) has the molecular formula C52H32O and a molecular weight of 705.02 g/mol. Its IUPAC name is 1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 167406416
• Molecular Formula: C52H32O
• Molecular Weight: 705.02 g/mol
• Exact Mass: 704.45
• IUPAC Name: 1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c(-c5c([2H])c([2H])c6c(-c7c8c([2H])c([2H])c([2H])c([2H])c8c(-c8c([2H])c([2H])c9c([2H])c([2H])c([2H])c([2H])c9c8[2H])c8c([2H])c([2H])c([2H])c([2H])c78)c([2H])c([2H])c([2H])c6c5[2H])c([2H])c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C52H32O/c1-2-11-33(12-3-1)38-24-27-42-48-31-37(25-28-49(48)53-50(42)32-38)36-23-26-41-39(29-36)15-10-20-43(41)52-46-18-8-6-16-44(46)51(45-17-7-9-19-47(45)52)40-22-21-34-13-4-5-14-35(34)30-40/h1-32H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D
• InChIKey: HNUHOVKXVIIIBX-YSXIVWSZSA-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	705.02
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 1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 167406416) is 1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c3c(oc4c([2H])c([2H])c(-c5c([2H])c([2H])c6c(-c7c8c([2H])c([2H])c([2H])c([2H])c8c(-c8c([2H])c([2H])c9c([2H])c([2H])c([2H])c([2H])c9c8[2H])c8c([2H])c([2H])c([2H])c([2H])c78)c([2H])c([2H])c([2H])c6c5[2H])c([2H])c43)c2[2H])c([2H])c1[2H].

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

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

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

1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 705.02 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 1,2,4,6,7,9-hexadeuterio-8-[1,3,4,6,7,8-hexadeuterio-5-[1,2,3,4,5,6,7,8-octadeuterio-10-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)anthracen-9-yl]naphthalen-2-yl]-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 167406416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).