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

C52H32O — CID 167407370

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

1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran (PubChem CID 167407370) has the molecular formula C52H32O and a molecular weight of 699.99 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran
• PubChem CID: 167407370
• Molecular Formula: C52H32O
• Molecular Weight: 699.99 g/mol
• Exact Mass: 699.41
• IUPAC Name: 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran
• SMILES: [2H]c1cc2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-c4c([2H])c([2H])c([2H])c5oc6c([2H])c(-c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c([2H])c([2H])c78)c([2H])c([2H])c6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c([2H])c1[2H]
• InChI: InChI=1S/C52H32O/c1-3-18-36-33(14-1)16-11-26-38(36)35-30-31-47-49(32-35)53-48-29-13-28-42(52(47)48)39-20-5-6-21-41(39)51-45-24-9-7-22-43(45)50(44-23-8-10-25-46(44)51)40-27-12-17-34-15-2-4-19-37(34)40/h1-32H/i1D,2D,3D,4D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,22D,23D,24D,25D,26D,27D,28D,29D,30D,31D,32D
• InChIKey: TVFMGEWKJCLGPA-AJRDNKAGSA-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	699.99
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 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran?

The IUPAC name of 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran (CID 167407370) is 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran is [2H]c1cc2c(-c3c4c([2H])c([2H])c([2H])c([2H])c4c(-c4ccccc4-c4c([2H])c([2H])c([2H])c5oc6c([2H])c(-c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c([2H])c([2H])c78)c([2H])c([2H])c6c45)c4c([2H])c([2H])c([2H])c([2H])c34)c([2H])c([2H])c([2H])c2c([2H])c1[2H].

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

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

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

1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran has a molecular weight of 699.99 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 1,2,4,6,7,8-hexadeuterio-3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)-9-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7-hexadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]dibenzofuran is sourced from PubChem (CID 167407370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).