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

C48H30O — CID 170664195

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

1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (PubChem CID 170664195) has the molecular formula C48H30O and a molecular weight of 634.84 g/mol. Its IUPAC name is 1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

Molecular Properties

• Compound Name: 1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• PubChem CID: 170664195
• Molecular Formula: C48H30O
• Molecular Weight: 634.84 g/mol
• Exact Mass: 634.30
• IUPAC Name: 1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
• SMILES: [2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6cccc(-c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c([2H])c([2H])c78)c6)c6ccccc56)c4c3c2)c([2H])c1[2H]
• InChI: InChI=1S/C48H30O/c1-2-13-31(14-3-1)33-27-28-44-43(30-33)48-42(25-12-26-45(48)49-44)47-40-22-8-6-20-38(40)46(39-21-7-9-23-41(39)47)35-18-10-17-34(29-35)37-24-11-16-32-15-4-5-19-36(32)37/h1-30H/i1D,2D,3D,4D,5D,11D,13D,14D,15D,16D,19D,24D
• InChIKey: ZFZDLUPZCMGHCV-ULTLDYIZSA-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	634.84
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-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran?

The IUPAC name of 1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran (CID 170664195) is 1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran.

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

The canonical SMILES for 1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is [2H]c1c([2H])c([2H])c(-c2ccc3oc4cccc(-c5c6ccccc6c(-c6cccc(-c7c([2H])c([2H])c([2H])c8c([2H])c([2H])c([2H])c([2H])c78)c6)c6ccccc56)c4c3c2)c([2H])c1[2H].

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

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

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

1-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran has a molecular weight of 634.84 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-[10-[3-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]-8-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran is sourced from PubChem (CID 170664195), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).