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

C48H30O — CID 167405979

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

1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 167405979) has the molecular formula C48H30O and a molecular weight of 652.95 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 167405979
• Molecular Formula: C48H30O
• Molecular Weight: 652.95 g/mol
• Exact Mass: 652.42
• IUPAC Name: 1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c65)c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-14-31(15-4-1)35-24-13-25-44-48(35)43-27-26-33(30-45(43)49-44)34-28-29-42(37-19-8-7-18-36(34)37)47-40-22-11-9-20-38(40)46(32-16-5-2-6-17-32)39-21-10-12-23-41(39)47/h1-30H/i1D,2D,3D,4D,5D,6D,7D,8D,9D,10D,11D,12D,13D,14D,15D,16D,17D,18D,19D,20D,21D,22D,23D,24D,25D,26D,27D,28D,29D,30D
• InChIKey: PABBMORBVPHYPR-GMLXFPMMSA-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	652.95
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 1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 167405979) is 1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3c([2H])c([2H])c([2H])c([2H])c3c(-c3c([2H])c([2H])c(-c4c([2H])c([2H])c5c(oc6c([2H])c([2H])c([2H])c(-c7c([2H])c([2H])c([2H])c([2H])c7[2H])c65)c4[2H])c4c([2H])c([2H])c([2H])c([2H])c34)c3c([2H])c([2H])c([2H])c([2H])c23)c([2H])c1[2H].

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

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

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

1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 652.95 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 1,2,4,6,7,8-hexadeuterio-3-[2,3,5,6,7,8-hexadeuterio-4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-1-yl]-9-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 167405979), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).