2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole

C35H26N2 — CID 169071078

IUPAC2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2ccccc2)c2ccccc12
InChIInChI=1S/C35H26N2/c1-2-33-36-31-22-12-13-23-32(31)37(33)35-29-20-10-8-18-27(29)34(28-19-9-11-21-30(28)35)26-17-7-6-16-25(26)24-14-4-3-5-15-24/h3-23H,2H2,1H3/i1D3,2D2
InChIKeyLASSMYUQLSXIQO-ZBJDZAJPSA-N
MW479.64 g/mol
LogP9.23
Rot. Bonds5

About 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole

2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole (PubChem CID 169071078) has the molecular formula C35H26N2 and a molecular weight of 479.64 g/mol. Its IUPAC name is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole.

Molecular Properties

Compound Name2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole
PubChem CID169071078
Molecular FormulaC35H26N2
Molecular Weight479.64 g/mol
Exact Mass479.24
IUPAC Name2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2ccccc2)c2ccccc12
InChIInChI=1S/C35H26N2/c1-2-33-36-31-22-12-13-23-32(31)37(33)35-29-20-10-8-18-27(29)34(28-19-9-11-21-30(28)35)26-17-7-6-16-25(26)24-14-4-3-5-15-24/h3-23H,2H2,1H3/i1D3,2D2
InChIKeyLASSMYUQLSXIQO-ZBJDZAJPSA-N
XLogP9.23
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500479.64
LogP ≤ 59.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole
CID 169071903
2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-pyridin-3-ylphenyl)anthracen-9-yl]benzimidazole
CID 169070819
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071779
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-ethyl-1-[10-[4-[4-(2,3,4,5-tetraphenylphenyl)phenyl]phenyl]anthracen-9-yl]benzimidazole
CID 155788451
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-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070441
2-ethyl-1-(10-phenanthren-9-ylanthracen-9-yl)benzimidazole
CID 152897152
2-methyl-1-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]benzimidazole
CID 170236430
2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
CID 169070426

Frequently Asked Questions

What is the IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole?
The IUPAC name of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole (CID 169071078) is 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole.
What is the SMILES notation for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole?
The canonical SMILES for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1c2ccccc2c(-c2ccccc2-c2ccccc2)c2ccccc12.
What is the InChIKey of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole?
The InChIKey is LASSMYUQLSXIQO-ZBJDZAJPSA-N. The full InChI is InChI=1S/C35H26N2/c1-2-33-36-31-22-12-13-23-32(31)37(33)35-29-20-10-8-18-27(29)34(28-19-9-11-21-30(28)35)26-17-7-6-16-25(26)24-14-4-3-5-15-24/h3-23H,2H2,1H3/i1D3,2D2.
What are the key properties of 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole?
2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole has a molecular weight of 479.64 g/mol, XLogP of 9.23, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,1,2,2,2-pentadeuterioethyl)-1-[10-(2-phenylphenyl)anthracen-9-yl]benzimidazole is sourced from PubChem (CID 169071078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).