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

C48H30O — CID 167406558

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

1,2,3,6,8,9-hexadeuterio-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran (PubChem CID 167406558) 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-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,6,8,9-hexadeuterio-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran
• PubChem CID: 167406558
• Molecular Formula: C48H30O
• Molecular Weight: 651.94 g/mol
• Exact Mass: 651.41
• IUPAC Name: 1,2,3,6,8,9-hexadeuterio-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran
• SMILES: [2H]c1cc(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c(-c4c([2H])c([2H])c5c([2H])c(-c6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c67)c([2H])c([2H])c5c4[2H])c([2H])c([2H])c23)c([2H])c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-12-31(13-4-1)38-20-11-21-44-39-27-26-36(30-45(39)49-48(38)44)34-22-23-35-29-37(25-24-33(35)28-34)47-42-18-9-7-16-40(42)46(32-14-5-2-6-15-32)41-17-8-10-19-43(41)47/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: BKKRHTNDECKRLY-LNMYYENESA-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-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,3,6,8,9-hexadeuterio-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran (CID 167406558) is 1,2,3,6,8,9-hexadeuterio-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,2,3,6,8,9-hexadeuterio-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran is [2H]c1cc(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c(-c4c([2H])c([2H])c5c([2H])c(-c6c7c([2H])c([2H])c([2H])c([2H])c7c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c7c([2H])c([2H])c([2H])c([2H])c67)c([2H])c([2H])c5c4[2H])c([2H])c([2H])c23)c([2H])c([2H])c1[2H].

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

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

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

1,2,3,6,8,9-hexadeuterio-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)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-7-[1,3,4,5,7,8-hexadeuterio-6-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-4-(2,3,4,5-tetradeuteriophenyl)dibenzofuran is sourced from PubChem (CID 167406558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).