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

C44H28O — CID 170662505

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

1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran (PubChem CID 170662505) has the molecular formula C44H28O and a molecular weight of 582.77 g/mol. Its IUPAC name is 1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran.

Molecular Properties

• Compound Name: 1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
• PubChem CID: 170662505
• Molecular Formula: C44H28O
• Molecular Weight: 582.77 g/mol
• Exact Mass: 582.28
• IUPAC Name: 1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran
• SMILES: [2H]c1c([2H])c(-c2ccccc2)c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c4c(oc5c([2H])c([2H])c([2H])c(-c6ccccc6)c54)c3[2H])c3ccccc23)c1[2H]
• InChI: InChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-32(27-31)42-35-19-7-9-21-37(35)43(38-22-10-8-20-36(38)42)33-25-26-39-41(28-33)45-40-24-12-23-34(44(39)40)30-15-5-2-6-16-30/h1-28H/i11D,12D,17D,18D,23D,24D,25D,26D,27D,28D
• InChIKey: PCFPINXPTSYDLH-YYBQZFIKSA-N
• XLogP: 12.56
• TPSA: 13.14 Ų
• H-Bond Acceptors: 1
• Rotatable Bonds: 4
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	582.77
LogP ≤ 5	12.56
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-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran?

The IUPAC name of 1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran (CID 170662505) is 1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran.

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

The canonical SMILES for 1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c(-c2ccccc2)c([2H])c(-c2c3ccccc3c(-c3c([2H])c([2H])c4c(oc5c([2H])c([2H])c([2H])c(-c6ccccc6)c54)c3[2H])c3ccccc23)c1[2H].

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

The InChIKey is PCFPINXPTSYDLH-YYBQZFIKSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-29(14-4-1)31-17-11-18-32(27-31)42-35-19-7-9-21-37(35)43(38-22-10-8-20-36(38)42)33-25-26-39-41(28-33)45-40-24-12-23-34(44(39)40)30-15-5-2-6-16-30/h1-28H/i11D,12D,17D,18D,23D,24D,25D,26D,27D,28D.

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

1,2,4,6,7,8-hexadeuterio-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran has a molecular weight of 582.77 g/mol, XLogP of 12.56, 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-9-phenyl-3-[10-(2,3,4,6-tetradeuterio-5-phenylphenyl)anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 170662505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).