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

C47H34N2 — CID 169070733

IUPAC2-ethyl-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4cccc(-n5c(CC)nc6ccccc65)c4)c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc34)c2)c([2H])c1[2H]
InChIInChI=1S/C47H34N2/c1-2-45-48-43-25-11-12-26-44(43)49(45)38-22-14-21-37(30-38)46-39-23-9-10-24-40(39)47(36-20-13-19-34(29-36)32-15-5-3-6-16-32)42-31-35(27-28-41(42)46)33-17-7-4-8-18-33/h3-31H,2H2,1H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D
InChIKeyYXZLGVVVVDADKX-DURQZGORSA-N
MW636.86 g/mol
LogP12.56
Rot. Bonds6

About 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

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 (PubChem CID 169070733) has the molecular formula C47H34N2 and a molecular weight of 636.86 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound Name2-ethyl-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
PubChem CID169070733
Molecular FormulaC47H34N2
Molecular Weight636.86 g/mol
Exact Mass636.33
IUPAC Name2-ethyl-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4cccc(-n5c(CC)nc6ccccc65)c4)c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc34)c2)c([2H])c1[2H]
InChIInChI=1S/C47H34N2/c1-2-45-48-43-25-11-12-26-44(43)49(45)38-22-14-21-37(30-38)46-39-23-9-10-24-40(39)47(36-20-13-19-34(29-36)32-15-5-3-6-16-32)42-31-35(27-28-41(42)46)33-17-7-4-8-18-33/h3-31H,2H2,1H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D
InChIKeyYXZLGVVVVDADKX-DURQZGORSA-N
XLogP12.56
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.86
LogP ≤ 512.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 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 with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919
2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071743
1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole
CID 169070861
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-(2,3,4,5,6-pentadeuteriophenyl)-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071800
2-ethyl-1-[3-[3-[10-(2,3,4,5,6,7,8-heptadeuterionaphthalen-1-yl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169070215
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
CID 174118896
CID 174118896
2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
CID 169070387
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719

Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is [2H]c1c([2H])c([2H])c(-c2cccc(-c3c4ccccc4c(-c4cccc(-n5c(CC)nc6ccccc65)c4)c4ccc(-c5c([2H])c([2H])c([2H])c([2H])c5[2H])cc34)c2)c([2H])c1[2H].
What is the InChIKey of 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?
The InChIKey is YXZLGVVVVDADKX-DURQZGORSA-N. The full InChI is InChI=1S/C47H34N2/c1-2-45-48-43-25-11-12-26-44(43)49(45)38-22-14-21-37(30-38)46-39-23-9-10-24-40(39)47(36-20-13-19-34(29-36)32-15-5-3-6-16-32)42-31-35(27-28-41(42)46)33-17-7-4-8-18-33/h3-31H,2H2,1H3/i3D,4D,5D,6D,7D,8D,15D,16D,17D,18D.
What are the key properties of 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?
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 has a molecular weight of 636.86 g/mol, XLogP of 12.56, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 169070733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).