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

C44H28O — CID 176639523

IUPAC1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2c3ccccc3c(-c3cccc4oc5ccccc5c34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-15-29(16-4-1)31-24-13-25-32(30-17-5-2-6-18-30)43(31)44-35-21-9-7-19-33(35)41(34-20-8-10-22-36(34)44)38-26-14-28-40-42(38)37-23-11-12-27-39(37)45-40/h1-28H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyOXAXCMJLHLETDT-IAYLIHTGSA-N
MW582.77 g/mol
LogP12.56
Rot. Bonds4

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

1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (PubChem CID 176639523) has the molecular formula C44H28O and a molecular weight of 582.77 g/mol. Its IUPAC name is 1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.

Molecular Properties

Compound Name1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
PubChem CID176639523
Molecular FormulaC44H28O
Molecular Weight582.77 g/mol
Exact Mass582.28
IUPAC Name1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2c3ccccc3c(-c3cccc4oc5ccccc5c34)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-15-29(16-4-1)31-24-13-25-32(30-17-5-2-6-18-30)43(31)44-35-21-9-7-19-33(35)41(34-20-8-10-22-36(34)44)38-26-14-28-40-42(38)37-23-11-12-27-39(37)45-40/h1-28H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D
InChIKeyOXAXCMJLHLETDT-IAYLIHTGSA-N
XLogP12.56
TPSA13.14 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds4
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.77
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Related Compounds

8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2,3,5,6-tetradeuterio-4-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170663275
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170662347
8-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-[2-(2,3,5,6-tetradeuterio-4-phenylphenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170663727
3-[10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-1-phenyldibenzofuran
CID 170663785
1-[10-[2,3,4,6-tetradeuterio-5-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)phenyl]anthracen-9-yl]dibenzofuran
CID 170662723
8-(2,3,4,5,6-pentadeuteriophenyl)-1-(1,2,3,4-tetradeuterio-10-phenylanthracen-9-yl)dibenzofuran
CID 167379006
7-phenyl-1-[10-[2,3,4,5-tetradeuterio-6-[2,3,5,6-tetradeuterio-4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]phenyl]anthracen-9-yl]dibenzofuran
CID 170664139
7-(2,3,4,5,6-pentadeuteriophenyl)-1-[10-(2,3,4,5-tetradeuterio-6-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170664333
1-[10-[3,4-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]-7-phenyldibenzofuran
CID 170662053
1-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]-6-(2,3,4,5,6-pentadeuteriophenyl)dibenzofuran
CID 170662299
1-[7-(2,3,4,5,6-pentadeuteriophenyl)-9,10-diphenylanthracen-2-yl]dibenzofuran
CID 168795926

Frequently Asked Questions

What is the IUPAC name of 1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The IUPAC name of 1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran (CID 176639523) is 1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran.
What is the SMILES notation for 1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The canonical SMILES for 1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c([2H])c([2H])c([2H])c([2H])c3[2H])c2-c2c3ccccc3c(-c3cccc4oc5ccccc5c34)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
The InChIKey is OXAXCMJLHLETDT-IAYLIHTGSA-N. The full InChI is InChI=1S/C44H28O/c1-3-15-29(16-4-1)31-24-13-25-32(30-17-5-2-6-18-30)43(31)44-35-21-9-7-19-33(35)41(34-20-8-10-22-36(34)44)38-26-14-28-40-42(38)37-23-11-12-27-39(37)45-40/h1-28H/i1D,2D,3D,4D,5D,6D,15D,16D,17D,18D.
What are the key properties of 1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran?
1-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]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-[10-[2,6-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran is sourced from PubChem (CID 176639523), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).