1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

C53H36N2S — CID 169071770

IUPAC1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4cc(-c5ccccc5)ccc34)cc2)cc1
InChIInChI=1S/C53H36N2S/c1-2-51-54-47-17-9-10-18-48(47)55(51)40-28-24-36(25-29-40)35-20-22-37(23-21-35)52-42-15-6-7-16-43(42)53(46-32-38(26-30-44(46)52)34-12-4-3-5-13-34)39-27-31-50-45(33-39)41-14-8-11-19-49(41)56-50/h3-33H,2H2,1H3/i1D3,2D2
InChIKeyAPHFQARGPFXKLF-ZBJDZAJPSA-N
MW737.98 g/mol
LogP14.93
Rot. Bonds7

About 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole

1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (PubChem CID 169071770) has the molecular formula C53H36N2S and a molecular weight of 737.98 g/mol. Its IUPAC name is 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.

Molecular Properties

Compound Name1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
PubChem CID169071770
Molecular FormulaC53H36N2S
Molecular Weight737.98 g/mol
Exact Mass737.29
IUPAC Name1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
SMILES[2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4cc(-c5ccccc5)ccc34)cc2)cc1
InChIInChI=1S/C53H36N2S/c1-2-51-54-47-17-9-10-18-48(47)55(51)40-28-24-36(25-29-40)35-20-22-37(23-21-35)52-42-15-6-7-16-43(42)53(46-32-38(26-30-44(46)52)34-12-4-3-5-13-34)39-27-31-50-45(33-39)41-14-8-11-19-49(41)56-50/h3-33H,2H2,1H3/i1D3,2D2
InChIKeyAPHFQARGPFXKLF-ZBJDZAJPSA-N
XLogP14.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500737.98
LogP ≤ 514.93
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-[4-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]phenyl]-2-ethylbenzimidazole
CID 170236754
1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169070355
1-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071972
2-(1,1,2,2,2-pentadeuterioethyl)-1-[6-[10-(3-phenylphenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
CID 169070426
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
2-(1,1,2,2,2-pentadeuterioethyl)-1-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169070710
1-[4-[4-(10-naphthalen-1-ylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071917
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
2-ethyl-1-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole
CID 169070702
2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole
CID 166043163
2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166042959

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The IUPAC name of 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole (CID 169071770) is 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole.
What is the SMILES notation for 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The canonical SMILES for 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is [2H]C([2H])([2H])C([2H])([2H])c1nc2ccccc2n1-c1ccc(-c2ccc(-c3c4ccccc4c(-c4ccc5sc6ccccc6c5c4)c4cc(-c5ccccc5)ccc34)cc2)cc1.
What is the InChIKey of 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
The InChIKey is APHFQARGPFXKLF-ZBJDZAJPSA-N. The full InChI is InChI=1S/C53H36N2S/c1-2-51-54-47-17-9-10-18-48(47)55(51)40-28-24-36(25-29-40)35-20-22-37(23-21-35)52-42-15-6-7-16-43(42)53(46-32-38(26-30-44(46)52)34-12-4-3-5-13-34)39-27-31-50-45(33-39)41-14-8-11-19-49(41)56-50/h3-33H,2H2,1H3/i1D3,2D2.
What are the key properties of 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole?
1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole has a molecular weight of 737.98 g/mol, XLogP of 14.93, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[4-(10-dibenzothiophen-2-yl-3-phenylanthracen-9-yl)phenyl]phenyl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole is sourced from PubChem (CID 169071770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).