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

C48H30O — CID 176646920

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran (PubChem CID 176646920) has the molecular formula C48H30O and a molecular weight of 630.82 g/mol. Its IUPAC name is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
• PubChem CID: 176646920
• Molecular Formula: C48H30O
• Molecular Weight: 630.82 g/mol
• Exact Mass: 630.28
• IUPAC Name: 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4cccc(-c5ccccc5)c4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-13-31(14-3-1)32-15-12-16-33(29-32)35-26-27-43(37-18-5-4-17-36(35)37)48-41-22-8-6-20-39(41)47(40-21-7-9-23-42(40)48)34-25-28-46-44(30-34)38-19-10-11-24-45(38)49-46/h1-30H/i6D,7D,8D,9D,20D,21D,22D,23D
• InChIKey: BQTJJIPLPUGWCT-UGEOKFNRSA-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	630.82
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 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran?

The IUPAC name of 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran (CID 176646920) is 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c2c(-c3ccc(-c4cccc(-c5ccccc5)c4)c4ccccc34)c3c([2H])c([2H])c([2H])c([2H])c3c(-c3ccc4oc5ccccc5c4c3)c2c1[2H].

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

The InChIKey is BQTJJIPLPUGWCT-UGEOKFNRSA-N. The full InChI is InChI=1S/C48H30O/c1-2-13-31(14-3-1)32-15-12-16-33(29-32)35-26-27-43(37-18-5-4-17-36(35)37)48-41-22-8-6-20-39(41)47(40-21-7-9-23-42(40)48)34-25-28-46-44(30-34)38-19-10-11-24-45(38)49-46/h1-30H/i6D,7D,8D,9D,20D,21D,22D,23D.

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

2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran has a molecular weight of 630.82 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 2-[1,2,3,4,5,6,7,8-octadeuterio-10-[4-(3-phenylphenyl)naphthalen-1-yl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 176646920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).