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

C46H28O — CID 166587647

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

1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran (PubChem CID 166587647) has the molecular formula C46H28O and a molecular weight of 617.86 g/mol. Its IUPAC name is 1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
• PubChem CID: 166587647
• Molecular Formula: C46H28O
• Molecular Weight: 617.86 g/mol
• Exact Mass: 617.35
• IUPAC Name: 1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c(-c2cccc3ccccc23)c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5c([2H])c([2H])c([2H])c([2H])c45)c32)c1[2H]
• InChI: InChI=1S/C46H28O/c1-3-16-32-29(12-1)14-9-22-34(32)31-26-27-42-41(28-31)46-40(24-11-25-43(46)47-42)45-38-20-7-5-18-36(38)44(37-19-6-8-21-39(37)45)35-23-10-15-30-13-2-4-17-33(30)35/h1-28H/i2D,4D,5D,6D,7D,8D,10D,11D,13D,15D,17D,18D,19D,20D,21D,23D,24D,25D,26D,27D,28D
• InChIKey: FUGIRAFMIXHKQH-NNFOQUHKSA-N
• XLogP: 13.20
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 3
• Heavy Atoms: 47
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	617.86
LogP ≤ 5	13.20
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 1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran (CID 166587647) is 1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran is [2H]c1c(-c2cccc3ccccc23)c([2H])c2c(oc3c([2H])c([2H])c([2H])c(-c4c5c([2H])c([2H])c([2H])c([2H])c5c(-c5c([2H])c([2H])c([2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5c([2H])c([2H])c([2H])c([2H])c45)c32)c1[2H].

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

The InChIKey is FUGIRAFMIXHKQH-NNFOQUHKSA-N. The full InChI is InChI=1S/C46H28O/c1-3-16-32-29(12-1)14-9-22-34(32)31-26-27-42-41(28-31)46-40(24-11-25-43(46)47-42)45-38-20-7-5-18-36(38)44(37-19-6-8-21-39(37)45)35-23-10-15-30-13-2-4-17-33(30)35/h1-28H/i2D,4D,5D,6D,7D,8D,10D,11D,13D,15D,17D,18D,19D,20D,21D,23D,24D,25D,26D,27D,28D.

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

1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran has a molecular weight of 617.86 g/mol, XLogP of 13.20, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.

Where does this data come from?

All data for 1,3,4,6,7,8-hexadeuterio-2-naphthalen-1-yl-9-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 166587647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).