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

C44H26O2 — CID 170663265

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

1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran (PubChem CID 170663265) has the molecular formula C44H26O2 and a molecular weight of 604.80 g/mol. Its IUPAC name is 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran
• PubChem CID: 170663265
• Molecular Formula: C44H26O2
• Molecular Weight: 604.80 g/mol
• Exact Mass: 604.31
• IUPAC Name: 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)c4ccccc34)c3c(oc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H]
• InChI: InChI=1S/C44H26O2/c1-2-13-27(14-3-1)28-25-36(44-34-20-9-11-23-38(34)46-40(44)26-28)42-31-17-6-4-15-29(31)41(30-16-5-7-18-32(30)42)35-21-12-24-39-43(35)33-19-8-10-22-37(33)45-39/h1-26H/i1D,2D,3D,8D,9D,10D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D
• InChIKey: VYLAONUYCCCRTL-GOGUQTFYSA-N
• XLogP: 12.79
• TPSA: 26.28 Ų
• H-Bond Acceptors: 2
• Rotatable Bonds: 3
• Heavy Atoms: 46
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	604.80
LogP ≤ 5	12.79
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	2

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran (CID 170663265) is 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c(-c3c4ccccc4c(-c4c([2H])c([2H])c([2H])c5oc6c([2H])c([2H])c([2H])c([2H])c6c45)c4ccccc34)c3c(oc4c([2H])c([2H])c([2H])c([2H])c43)c2[2H])c([2H])c1[2H].

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

The InChIKey is VYLAONUYCCCRTL-GOGUQTFYSA-N. The full InChI is InChI=1S/C44H26O2/c1-2-13-27(14-3-1)28-25-36(44-34-20-9-11-23-38(34)46-40(44)26-28)42-31-17-6-4-15-29(31)41(30-16-5-7-18-32(30)42)35-21-12-24-39-43(35)33-19-8-10-22-37(33)45-39/h1-26H/i1D,2D,3D,8D,9D,10D,11D,12D,13D,14D,19D,20D,21D,22D,23D,24D,25D,26D.

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

1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran has a molecular weight of 604.80 g/mol, XLogP of 12.79, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.

Where does this data come from?

All data for 1,2,3,4,6,7,8-heptadeuterio-9-[10-[2,4,6,7,8,9-hexadeuterio-3-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran-1-yl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170663265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).