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

C45H28N2O — CID 169071265

IUPAC1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C45H28N2O/c1-2-13-30(14-3-1)45-46-38-21-9-10-22-39(38)47(45)31-27-25-29(26-28-31)42-32-15-4-6-17-34(32)43(35-18-7-5-16-33(35)42)37-20-12-24-41-44(37)36-19-8-11-23-40(36)48-41/h1-28H/i1D,2D,3D,13D,14D
InChIKeyGWNPXYSQDGCKNF-NDWIIPQNSA-N
MW617.76 g/mol
LogP12.23
Rot. Bonds4

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

1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169071265) has the molecular formula C45H28N2O and a molecular weight of 617.76 g/mol. Its IUPAC name is 1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

Compound Name1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
PubChem CID169071265
Molecular FormulaC45H28N2O
Molecular Weight617.76 g/mol
Exact Mass617.25
IUPAC Name1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C45H28N2O/c1-2-13-30(14-3-1)45-46-38-21-9-10-22-39(38)47(45)31-27-25-29(26-28-31)42-32-15-4-6-17-34(32)43(35-18-7-5-16-33(35)42)37-20-12-24-41-44(37)36-19-8-11-23-40(36)48-41/h1-28H/i1D,2D,3D,13D,14D
InChIKeyGWNPXYSQDGCKNF-NDWIIPQNSA-N
XLogP12.23
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500617.76
LogP ≤ 512.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070462
2-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-1-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071309
1-[4-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070481
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169070140
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-naphthalen-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070408
1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071529
2-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)phenyl]-1-naphthalen-2-ylbenzimidazole
CID 170236636
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-phenylbenzimidazole
CID 169071960
1-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169071484
1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071390
1-[4-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070489
1-[4-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-phenylbenzimidazole
CID 169072170

Frequently Asked Questions

What is the IUPAC name of 1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The IUPAC name of 1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169071265) is 1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.
What is the SMILES notation for 1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The canonical SMILES for 1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2ccc(-c3c4ccccc4c(-c4cccc5oc6ccccc6c45)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The InChIKey is GWNPXYSQDGCKNF-NDWIIPQNSA-N. The full InChI is InChI=1S/C45H28N2O/c1-2-13-30(14-3-1)45-46-38-21-9-10-22-39(38)47(45)31-27-25-29(26-28-31)42-32-15-4-6-17-34(32)43(35-18-7-5-16-33(35)42)37-20-12-24-41-44(37)36-19-8-11-23-40(36)48-41/h1-28H/i1D,2D,3D,13D,14D.
What are the key properties of 1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole has a molecular weight of 617.76 g/mol, XLogP of 12.23, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169071265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).