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

C48H30O — CID 167419402

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

1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 167419402) has the molecular formula C48H30O and a molecular weight of 651.94 g/mol. Its IUPAC name is 1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 167419402
• Molecular Formula: C48H30O
• Molecular Weight: 651.94 g/mol
• Exact Mass: 651.41
• IUPAC Name: 1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1cc(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c23)c2c([2H])c([2H])c([2H])c([2H])c12
• InChI: InChI=1S/C48H30O/c1-2-11-31(12-3-1)37-27-28-38-43-19-10-20-44(48(43)49-45(38)30-37)47-41-17-8-6-15-39(41)46(40-16-7-9-18-42(40)47)34-24-21-33(22-25-34)36-26-23-32-13-4-5-14-35(32)29-36/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: UFAZHGFJLARVML-MUGITLERSA-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	651.94
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 1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 167419402) is 1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1cc(-c2c([2H])c([2H])c3c([2H])c([2H])c([2H])c([2H])c3c2[2H])c([2H])c([2H])c1-c1c2c([2H])c([2H])c([2H])c([2H])c2c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c23)c2c([2H])c([2H])c([2H])c([2H])c12.

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

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

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

1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 651.94 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 1,2,3,6,8,9-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2,3,6-trideuterio-4-(1,3,4,5,6,7,8-heptadeuterionaphthalen-2-yl)phenyl]anthracen-9-yl]-7-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 167419402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).