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

C44H28O — CID 140831320

IUPAC2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4-c4ccccc4)cc3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-30(14-4-1)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)32-25-23-29(24-26-32)33-27-28-40-44(38-21-11-12-22-39(38)45-40)43(33)31-15-5-2-6-16-31/h1-28H/i1D,3D,4D,13D,14D
InChIKeyZJLRALAHVBGRMP-CULCNESPSA-N
MW577.74 g/mol
LogP12.56
Rot. Bonds4

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

2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran (PubChem CID 140831320) has the molecular formula C44H28O and a molecular weight of 577.74 g/mol. Its IUPAC name is 2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran.

Molecular Properties

Compound Name2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran
PubChem CID140831320
Molecular FormulaC44H28O
Molecular Weight577.74 g/mol
Exact Mass577.25
IUPAC Name2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4-c4ccccc4)cc3)c3ccccc23)c([2H])c1[2H]
InChIInChI=1S/C44H28O/c1-3-13-30(14-4-1)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)32-25-23-29(24-26-32)33-27-28-40-44(38-21-11-12-22-39(38)45-40)43(33)31-15-5-2-6-16-31/h1-28H/i1D,3D,4D,13D,14D
InChIKeyZJLRALAHVBGRMP-CULCNESPSA-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 ≤ 500577.74
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

1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-(4-phenylphenyl)anthracen-9-yl]dibenzofuran
CID 170662227
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-phenyldibenzofuran;1-[2,3,5,6-tetradeuterio-4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 167659493
9-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]dibenzofuran-1-yl]carbazole;2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-(4-phenylphenyl)dibenzofuran
CID 158708632
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653669
1-phenyl-2-[10-[2,3,4,5-tetradeuterio-6-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]dibenzofuran
CID 170653985
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]-2-phenyldibenzofuran
CID 165169817
5,6,7,8-tetradeuterio-N,N-dimethyl-9-phenyl-10-[4-(2-phenyldibenzofuran-1-yl)phenyl]anthracen-2-amine
CID 165170010
1-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(10-phenylanthracen-9-yl)dibenzofuran
CID 161049408
2-(3,5-diphenylphenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 134164763
1-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)-2-(2-phenylphenyl)dibenzofuran
CID 165169779
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 153474897
2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(4-phenylphenyl)dibenzofuran;2-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-8-(3-phenylphenyl)dibenzofuran;2,3,4-trideuterio-1-[1,2,3,4,5,6,7,8-octadeuterio-10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]dibenzofuran
CID 167611859

Frequently Asked Questions

What is the IUPAC name of 2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran?
The IUPAC name of 2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran (CID 140831320) is 2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran.
What is the SMILES notation for 2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran?
The canonical SMILES for 2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-c4ccc5oc6ccccc6c5c4-c4ccccc4)cc3)c3ccccc23)c([2H])c1[2H].
What is the InChIKey of 2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran?
The InChIKey is ZJLRALAHVBGRMP-CULCNESPSA-N. The full InChI is InChI=1S/C44H28O/c1-3-13-30(14-4-1)41-34-17-7-9-19-36(34)42(37-20-10-8-18-35(37)41)32-25-23-29(24-26-32)33-27-28-40-44(38-21-11-12-22-39(38)45-40)43(33)31-15-5-2-6-16-31/h1-28H/i1D,3D,4D,13D,14D.
What are the key properties of 2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran?
2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran has a molecular weight of 577.74 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 2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenyldibenzofuran is sourced from PubChem (CID 140831320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).