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

C48H30O — CID 167419547

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

1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 167419547) has the molecular formula C48H30O and a molecular weight of 638.86 g/mol. Its IUPAC name is 1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 167419547
• Molecular Formula: C48H30O
• Molecular Weight: 638.86 g/mol
• Exact Mass: 638.33
• IUPAC Name: 1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1cc2c(oc3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c([2H])c32)c(-c2c([2H])c([2H])c3c([2H])c(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c([2H])c([2H])c3c2[2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-3-13-31(14-4-1)37-21-11-23-43-44-24-12-22-38(48(44)49-47(37)43)35-27-25-34-30-36(28-26-33(34)29-35)46-41-19-9-7-17-39(41)45(32-15-5-2-6-16-32)40-18-8-10-20-42(40)46/h1-30H/i1D,3D,4D,11D,12D,13D,14D,21D,22D,23D,25D,26D,27D,28D,29D,30D
• InChIKey: YVRRHPPTNZOIOQ-QIQOZMOXSA-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	638.86
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 1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 167419547) is 1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1cc2c(oc3c(-c4c([2H])c([2H])c([2H])c([2H])c4[2H])c([2H])c([2H])c([2H])c32)c(-c2c([2H])c([2H])c3c([2H])c(-c4c5ccccc5c(-c5ccccc5)c5ccccc45)c([2H])c([2H])c3c2[2H])c1[2H].

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

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

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

1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 638.86 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 1,2,3,7,8-pentadeuterio-6-[1,3,4,5,7,8-hexadeuterio-6-(10-phenylanthracen-9-yl)naphthalen-2-yl]-4-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 167419547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).