2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole

C34H25N3 — CID 169071903

IUPAC2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2ccncc2)c2ccccc12
InChIInChI=1S/C34H25N3/c1-2-32-36-30-17-9-10-18-31(30)37(32)34-28-15-7-5-13-26(28)33(27-14-6-8-16-29(27)34)25-12-4-3-11-24(25)23-19-21-35-22-20-23/h3-22H,2H2,1H3/i1D3,2D2
InChIKeyWVJXYHQXGLAJTM-ZBJDZAJPSA-N
MW480.63 g/mol
LogP8.62
Rot. Bonds5

About 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole

2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole (PubChem CID 169071903) has the molecular formula C34H25N3 and a molecular weight of 480.63 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole
PubChem CID169071903
Molecular FormulaC34H25N3
Molecular Weight480.63 g/mol
Exact Mass480.24
IUPAC Name2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2ccncc2)c2ccccc12
InChIInChI=1S/C34H25N3/c1-2-32-36-30-17-9-10-18-31(30)37(32)34-28-15-7-5-13-26(28)33(27-14-6-8-16-29(27)34)25-12-4-3-11-24(25)23-19-21-35-22-20-23/h3-22H,2H2,1H3/i1D3,2D2
InChIKeyWVJXYHQXGLAJTM-ZBJDZAJPSA-N
XLogP8.62
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500480.63
LogP ≤ 58.62
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-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole
CID 169071078
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071779
2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
CID 169070819
2-methyl-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole
CID 170236430
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070441
CID 174119899
CID 174119899
1-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071363
1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071917
1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071539
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071540
2-ethyl-1-(10-phenanthren-9-ylanthracen-9-yl)benzimidazole
CID 152897152
1-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071182

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole?
The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole (CID 169071903) is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole.
What is the SMILES notation for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole?
The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2ccncc2)c2ccccc12.
What is the InChIKey of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole?
The InChIKey is WVJXYHQXGLAJTM-ZBJDZAJPSA-N. The full InChI is InChI=1S/C34H25N3/c1-2-32-36-30-17-9-10-18-31(30)37(32)34-28-15-7-5-13-26(28)33(27-14-6-8-16-29(27)34)25-12-4-3-11-24(25)23-19-21-35-22-20-23/h3-22H,2H2,1H3/i1D3,2D2.
What are the key properties of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole?
2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole has a molecular weight of 480.63 g/mol, XLogP of 8.62, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole is sourced from PubChem (CID 169071903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).