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

C41H30N2 — CID 169070919

IUPAC2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-n5c(CC)nc6ccccc65)c4)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C41H30N2/c1-2-39-42-37-21-10-11-22-38(37)43(39)32-16-12-15-31(27-32)41-35-19-8-6-17-33(35)40(34-18-7-9-20-36(34)41)30-25-23-29(24-26-30)28-13-4-3-5-14-28/h3-27H,2H2,1H3/i3D,4D,5D,13D,14D
InChIKeyXVGGEHRMMQIXGE-OSAFIOQKSA-N
MW555.74 g/mol
LogP10.90
Rot. Bonds5

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

2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole (PubChem CID 169070919) has the molecular formula C41H30N2 and a molecular weight of 555.74 g/mol. Its IUPAC name is 2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
PubChem CID169070919
Molecular FormulaC41H30N2
Molecular Weight555.74 g/mol
Exact Mass555.27
IUPAC Name2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-n5c(CC)nc6ccccc65)c4)c4ccccc34)cc2)c([2H])c1[2H]
InChIInChI=1S/C41H30N2/c1-2-39-42-37-21-10-11-22-38(37)43(39)32-16-12-15-31(27-32)41-35-19-8-6-17-33(35)40(34-18-7-9-20-36(34)41)30-25-23-29(24-26-30)28-13-4-3-5-14-28/h3-27H,2H2,1H3/i3D,4D,5D,13D,14D
InChIKeyXVGGEHRMMQIXGE-OSAFIOQKSA-N
XLogP10.90
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500555.74
LogP ≤ 510.90
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-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
2-ethyl-1-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071344
2-ethyl-1-[3-[3-[1,2,3,4,5,6,7,8-octadeuterio-10-(3-phenylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071753
2-(1,1,2,2,2-pentadeuterioethyl)-1-[3-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071794
1-[6-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-2-yl]-2-ethylbenzimidazole
CID 169071183
2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
CID 169070387
2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071743
2-ethyl-1-[3-(10-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 170235572
2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169070215
1-[4-[10-[3,5-bis(2,3,4,5,6-pentadeuteriophenyl)phenyl]-1,2,3,4,5,6,7,8-octadeuterioanthracen-9-yl]phenyl]-2-ethylbenzimidazole
CID 169070890
CID 174118896
CID 174118896
1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole
CID 169070861

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole?
The IUPAC name of 2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole (CID 169070919) is 2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2ccc(-c3c4ccccc4c(-c4cccc(-n5c(CC)nc6ccccc65)c4)c4ccccc34)cc2)c([2H])c1[2H].
What is the InChIKey of 2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole?
The InChIKey is XVGGEHRMMQIXGE-OSAFIOQKSA-N. The full InChI is InChI=1S/C41H30N2/c1-2-39-42-37-21-10-11-22-38(37)43(39)32-16-12-15-31(27-32)41-35-19-8-6-17-33(35)40(34-18-7-9-20-36(34)41)30-25-23-29(24-26-30)28-13-4-3-5-14-28/h3-27H,2H2,1H3/i3D,4D,5D,13D,14D.
What are the key properties of 2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole?
2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole has a molecular weight of 555.74 g/mol, XLogP of 10.90, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169070919), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).