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

C48H30O — CID 167405687

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

1,2,3,6,8,9-hexadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 167405687) has the molecular formula C48H30O and a molecular weight of 646.91 g/mol. Its IUPAC name is 1,2,3,6,8,9-hexadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,6,8,9-hexadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 167405687
• Molecular Formula: C48H30O
• Molecular Weight: 646.91 g/mol
• Exact Mass: 646.38
• IUPAC Name: 1,2,3,6,8,9-hexadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c(-c4ccc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5ccccc45)c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-14-31(15-4-1)35-24-13-25-44-38-27-26-33(30-45(38)49-48(35)44)34-28-29-43(37-19-8-7-18-36(34)37)47-41-22-11-9-20-39(41)46(32-16-5-2-6-17-32)40-21-10-12-23-42(40)47/h1-30H/i1D,2D,3D,4D,5D,6D,9D,10D,11D,12D,13D,14D,15D,16D,17D,20D,21D,22D,23D,24D,25D,26D,27D,30D
• InChIKey: CLKXNUUUZWPONO-FATQLHGJSA-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	646.91
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-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,3,6,8,9-hexadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 167405687) is 1,2,3,6,8,9-hexadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,2,3,6,8,9-hexadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c([2H])c([2H])c([2H])c3c2oc2c([2H])c(-c4ccc(-c5c6c([2H])c([2H])c([2H])c([2H])c6c(-c6c([2H])c([2H])c([2H])c([2H])c6[2H])c6c([2H])c([2H])c([2H])c([2H])c56)c5ccccc45)c([2H])c([2H])c23)c([2H])c1[2H].

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

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

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

1,2,3,6,8,9-hexadeuterio-7-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 646.91 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-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 167405687), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).