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

C45H28N2O — CID 169071529

IUPAC1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2cccc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C45H28N2O/c1-2-13-29(14-3-1)45-46-39-22-9-10-23-40(39)47(45)32-16-12-15-30(27-32)43-34-18-4-6-20-36(34)44(37-21-7-5-19-35(37)43)31-25-26-42-38(28-31)33-17-8-11-24-41(33)48-42/h1-28H/i1D,2D,3D,13D,14D
InChIKeyXRIGDFYHJBUHJE-NDWIIPQNSA-N
MW617.76 g/mol
LogP12.23
Rot. Bonds4

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

1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (PubChem CID 169071529) has the molecular formula C45H28N2O and a molecular weight of 617.76 g/mol. Its IUPAC name is 1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.

Molecular Properties

Compound Name1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
PubChem CID169071529
Molecular FormulaC45H28N2O
Molecular Weight617.76 g/mol
Exact Mass617.25
IUPAC Name1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2cccc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c2)c([2H])c1[2H]
InChIInChI=1S/C45H28N2O/c1-2-13-29(14-3-1)45-46-39-22-9-10-23-40(39)47(45)32-16-12-15-30(27-32)43-34-18-4-6-20-36(34)44(37-21-7-5-19-35(37)43)31-25-26-42-38(28-31)33-17-8-11-24-41(33)48-42/h1-28H/i1D,2D,3D,13D,14D
InChIKeyXRIGDFYHJBUHJE-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-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071800
1-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070222
1-[4-(10-dibenzofuran-1-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071265
2-[3-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]-1-phenylbenzimidazole
CID 169070976
9-(3-dibenzofuran-2-ylphenyl)-3,6-bis(2,3,4,5,6-pentadeuteriophenyl)carbazole
CID 172524297
1-[3-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169071190
2-(2,3,4,5,6-pentadeuteriophenyl)-1-[4-(10-phenylanthracen-9-yl)phenyl]benzimidazole
CID 169070140
1-dibenzofuran-2-yl-2-[3-(1-dibenzofuran-2-ylbenzimidazol-2-yl)phenyl]benzimidazole
CID 58037471
2-(7-phenyldibenzofuran-2-yl)-1-(3-phenylphenyl)benzimidazole
CID 157379685
1-(2,3,4,5,6-pentadeuteriophenyl)-2-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169070695
1-dibenzofuran-2-yl-2-phenylbenzimidazole
CID 58401031
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

Frequently Asked Questions

What is the IUPAC name of 1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The IUPAC name of 1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole (CID 169071529) is 1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole.
What is the SMILES notation for 1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The canonical SMILES for 1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is [2H]c1c([2H])c([2H])c(-c2nc3ccccc3n2-c2cccc(-c3c4ccccc4c(-c4ccc5oc6ccccc6c5c4)c4ccccc34)c2)c([2H])c1[2H].
What is the InChIKey of 1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
The InChIKey is XRIGDFYHJBUHJE-NDWIIPQNSA-N. The full InChI is InChI=1S/C45H28N2O/c1-2-13-29(14-3-1)45-46-39-22-9-10-23-40(39)47(45)32-16-12-15-30(27-32)43-34-18-4-6-20-36(34)44(37-21-7-5-19-35(37)43)31-25-26-42-38(28-31)33-17-8-11-24-41(33)48-42/h1-28H/i1D,2D,3D,13D,14D.
What are the key properties of 1-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole?
1-[3-(10-dibenzofuran-2-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-[3-(10-dibenzofuran-2-ylanthracen-9-yl)phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole is sourced from PubChem (CID 169071529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).