1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

C47H32N2O — CID 169072063

IUPAC1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2ccc3oc4ccccc4c3c2)c2cc(-c3ccccc3)ccc12
InChIInChI=1S/C47H32N2O/c1-2-45-48-40-20-10-12-22-42(40)49(45)41-21-11-8-19-37(41)47-35-18-7-6-17-34(35)46(39-28-31(24-26-36(39)47)30-14-4-3-5-15-30)32-25-27-44-38(29-32)33-16-9-13-23-43(33)50-44/h3-29H,2H2,1H3/i1D3,2D2
InChIKeyZRWJHNPCSCWRQY-ZBJDZAJPSA-N
MW645.82 g/mol
LogP12.79
Rot. Bonds6

About 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169072063) has the molecular formula C47H32N2O and a molecular weight of 645.82 g/mol. Its IUPAC name is 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

Compound Name1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
PubChem CID169072063
Molecular FormulaC47H32N2O
Molecular Weight645.82 g/mol
Exact Mass645.28
IUPAC Name1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2ccc3oc4ccccc4c3c2)c2cc(-c3ccccc3)ccc12
InChIInChI=1S/C47H32N2O/c1-2-45-48-40-20-10-12-22-42(40)49(45)41-21-11-8-19-37(41)47-35-18-7-6-17-34(35)46(39-28-31(24-26-36(39)47)30-14-4-3-5-15-30)32-25-27-44-38(29-32)33-16-9-13-23-43(33)50-44/h3-29H,2H2,1H3/i1D3,2D2
InChIKeyZRWJHNPCSCWRQY-ZBJDZAJPSA-N
XLogP12.79
TPSA30.96 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500645.82
LogP ≤ 512.79
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

1-[2-[4-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071084
1-[2-[4-[10-dibenzofuran-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071600
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(3-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070441
1-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]-2-ethylbenzimidazole
CID 170236605
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719
2-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]dibenzofuran
CID 58322844
1-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236505
1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071770
2-(1,1,2,2,2-pentadeuterioethyl)-1-[2-[10-(2-pyridin-4-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071779
1-[2-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-(3,5-diphenylphenyl)anthracen-9-yl]phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071897
2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
CID 169070426
CID 174120716
CID 174120716

Frequently Asked Questions

What is the IUPAC name of 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The IUPAC name of 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169072063) is 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.
What is the SMILES notation for 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The canonical SMILES for 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2ccc3oc4ccccc4c3c2)c2cc(-c3ccccc3)ccc12.
What is the InChIKey of 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The InChIKey is ZRWJHNPCSCWRQY-ZBJDZAJPSA-N. The full InChI is InChI=1S/C47H32N2O/c1-2-45-48-40-20-10-12-22-42(40)49(45)41-21-11-8-19-37(41)47-35-18-7-6-17-34(35)46(39-28-31(24-26-36(39)47)30-14-4-3-5-15-30)32-25-27-44-38(29-32)33-16-9-13-23-43(33)50-44/h3-29H,2H2,1H3/i1D3,2D2.
What are the key properties of 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 645.82 g/mol, XLogP of 12.79, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(10-dibenzofuran-2-yl-3-phenylanthracen-9-yl)phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169072063), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).