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

C41H30N2 — CID 169071743

IUPAC2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-n4c(CC)nc5ccccc54)cc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H]
InChIInChI=1S/C41H30N2/c1-2-39-42-37-19-11-12-20-38(37)43(39)32-24-21-30(22-25-32)40-33-17-9-10-18-34(33)41(29-15-7-4-8-16-29)36-27-31(23-26-35(36)40)28-13-5-3-6-14-28/h3-27H,2H2,1H3/i4D,7D,8D,15D,16D
InChIKeyCOOYEVXCPMUQDU-BXVVSGDZSA-N
MW555.74 g/mol
LogP10.90
Rot. Bonds5

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

2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole (PubChem CID 169071743) has the molecular formula C41H30N2 and a molecular weight of 555.74 g/mol. Its IUPAC name is 2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
PubChem CID169071743
Molecular FormulaC41H30N2
Molecular Weight555.74 g/mol
Exact Mass555.27
IUPAC Name2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
SMILES[2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-n4c(CC)nc5ccccc54)cc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H]
InChIInChI=1S/C41H30N2/c1-2-39-42-37-19-11-12-20-38(37)43(39)32-24-21-30(22-25-32)40-33-17-9-10-18-34(33)41(29-15-7-4-8-16-29)36-27-31(23-26-35(36)40)28-13-5-3-6-14-28/h3-27H,2H2,1H3/i4D,7D,8D,15D,16D
InChIKeyCOOYEVXCPMUQDU-BXVVSGDZSA-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'}

Analyze 2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-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-[4-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 169071344
1-[6-[9,10-bis(2,3,4,5,6-pentadeuteriophenyl)anthracen-2-yl]naphthalen-2-yl]-2-ethylbenzimidazole
CID 169070861
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
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
2-ethyl-1-[3-[10-[4-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070919
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719
1-[4-[4-[10-dibenzothiophen-1-yl-3-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]phenyl]-2-ethylbenzimidazole
CID 169070702
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
2-ethyl-1-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
2-ethyl-1-[6-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]naphthalen-2-yl]benzimidazole
CID 169070387
2-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]-1-phenylbenzimidazole
CID 169070172

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole (CID 169071743) is 2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole is [2H]c1c([2H])c([2H])c(-c2c3ccccc3c(-c3ccc(-n4c(CC)nc5ccccc54)cc3)c3ccc(-c4ccccc4)cc23)c([2H])c1[2H].
What is the InChIKey of 2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole?
The InChIKey is COOYEVXCPMUQDU-BXVVSGDZSA-N. The full InChI is InChI=1S/C41H30N2/c1-2-39-42-37-19-11-12-20-38(37)43(39)32-24-21-30(22-25-32)40-33-17-9-10-18-34(33)41(29-15-7-4-8-16-29)36-27-31(23-26-35(36)40)28-13-5-3-6-14-28/h3-27H,2H2,1H3/i4D,7D,8D,15D,16D.
What are the key properties of 2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole?
2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-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-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole is sourced from PubChem (CID 169071743), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).