1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole

C53H36N2S — CID 169070702

IUPAC1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccc(-c5ccc(-n6c(CC)nc7ccccc76)cc5)cc4)c4ccccc4c(-c4cccc5sc6ccccc6c45)c3c2)c([2H])c1[2H]
InChIInChI=1S/C53H36N2S/c1-2-50-54-46-19-9-10-20-47(46)55(50)39-30-27-36(28-31-39)35-23-25-37(26-24-35)51-40-15-6-7-16-41(40)52(45-33-38(29-32-42(45)51)34-13-4-3-5-14-34)44-18-12-22-49-53(44)43-17-8-11-21-48(43)56-49/h3-33H,2H2,1H3/i3D,4D,5D,13D,14D
InChIKeyTXGXIMLAGLCBRR-OSAFIOQKSA-N
MW737.98 g/mol
LogP14.93
Rot. Bonds6

About 1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole

1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole (PubChem CID 169070702) has the molecular formula C53H36N2S and a molecular weight of 737.98 g/mol. Its IUPAC name is 1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole
PubChem CID169070702
Molecular FormulaC53H36N2S
Molecular Weight737.98 g/mol
Exact Mass737.29
IUPAC Name1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccc(-c5ccc(-n6c(CC)nc7ccccc76)cc5)cc4)c4ccccc4c(-c4cccc5sc6ccccc6c45)c3c2)c([2H])c1[2H]
InChIInChI=1S/C53H36N2S/c1-2-50-54-46-19-9-10-20-47(46)55(50)39-30-27-36(28-31-39)35-23-25-37(26-24-35)51-40-15-6-7-16-41(40)52(45-33-38(29-32-42(45)51)34-13-4-3-5-14-34)44-18-12-22-49-53(44)43-17-8-11-21-48(43)56-49/h3-33H,2H2,1H3/i3D,4D,5D,13D,14D
InChIKeyTXGXIMLAGLCBRR-OSAFIOQKSA-N
XLogP14.93
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
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

2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071743
1-(10-dibenzothiophen-1-yl-3-phenylanthracen-9-yl)-2-ethylbenzimidazole
CID 170236506
1-[3-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]-2-(2,3,4,5,6-pentadeuteriophenyl)benzimidazole
CID 169070504
2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166042890
2-ethyl-1-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071344
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719
1-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]-2-(trideuteriomethyl)benzimidazole
CID 169072085
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
2-ethyl-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070733
1-[4-[4-(10-dibenzothiophen-2-ylanthracen-9-yl)phenyl]phenyl]-2-ethylbenzimidazole
CID 170236754
2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole
CID 166043163

Frequently Asked Questions

What is the IUPAC name of 1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole?
The IUPAC name of 1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole (CID 169070702) is 1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc3c(-c4ccc(-c5ccc(-n6c(CC)nc7ccccc76)cc5)cc4)c4ccccc4c(-c4cccc5sc6ccccc6c45)c3c2)c([2H])c1[2H].
What is the InChIKey of 1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole?
The InChIKey is TXGXIMLAGLCBRR-OSAFIOQKSA-N. The full InChI is InChI=1S/C53H36N2S/c1-2-50-54-46-19-9-10-20-47(46)55(50)39-30-27-36(28-31-39)35-23-25-37(26-24-35)51-40-15-6-7-16-41(40)52(45-33-38(29-32-42(45)51)34-13-4-3-5-14-34)44-18-12-22-49-53(44)43-17-8-11-21-48(43)56-49/h3-33H,2H2,1H3/i3D,4D,5D,13D,14D.
What are the key properties of 1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole?
1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole has a molecular weight of 737.98 g/mol, XLogP of 14.93, 6 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-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole is sourced from PubChem (CID 169070702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).