2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole

C49H34N2 — CID 166042890

IUPAC2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc4ccc5ccccc5c34)c3ccc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C49H34N2/c1-2-46-50-44-21-10-11-22-45(44)51(46)37-28-25-35(26-29-37)48-39-18-8-9-19-40(39)49(41-30-27-36(31-43(41)48)32-13-4-3-5-14-32)42-20-12-16-34-24-23-33-15-6-7-17-38(33)47(34)42/h3-31H,2H2,1H3
InChIKeyDUFRCGGGJUECDE-UHFFFAOYSA-N
MW650.83 g/mol
LogP13.20
Rot. Bonds5

About 2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole

2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole (PubChem CID 166042890) has the molecular formula C49H34N2 and a molecular weight of 650.83 g/mol. Its IUPAC name is 2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
PubChem CID166042890
Molecular FormulaC49H34N2
Molecular Weight650.83 g/mol
Exact Mass650.27
IUPAC Name2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc4ccc5ccccc5c34)c3ccc(-c4ccccc4)cc23)cc1
InChIInChI=1S/C49H34N2/c1-2-46-50-44-21-10-11-22-45(44)51(46)37-28-25-35(26-29-37)48-39-18-8-9-19-40(39)49(41-30-27-36(31-43(41)48)32-13-4-3-5-14-32)42-20-12-16-34-24-23-33-15-6-7-17-38(33)47(34)42/h3-31H,2H2,1H3
InChIKeyDUFRCGGGJUECDE-UHFFFAOYSA-N
XLogP13.20
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500650.83
LogP ≤ 513.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
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
2-ethyl-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
1-[4-[3,10-bis(4-phenylphenyl)anthracen-9-yl]phenyl]-2-ethylbenzimidazole;2-ethyl-1-[4-(10-naphthalen-1-yl-3-naphthalen-2-ylanthracen-9-yl)phenyl]benzimidazole;2-ethyl-1-[4-[3-(2-phenylphenyl)-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole;2-ethyl-1-[4-[3-(3-phenylphenyl)-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 167535306
2-ethyl-1-[4-[3-[4-[4-[5-[10-[4-(2-ethylbenzimidazol-1-yl)phenyl]-2-naphthalen-1-ylanthracen-9-yl]naphthalen-2-yl]phenyl]phenyl]-10-naphthalen-1-ylanthracen-9-yl]phenyl]benzimidazole
CID 167191942
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
1-[6-(9,10-diphenylanthracen-2-yl)naphthalen-2-yl]-2-ethylbenzimidazole
CID 170235698
2-ethyl-1-[6-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)naphthalen-2-yl]benzimidazole
CID 166043075
2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043026
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-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071743

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole (CID 166042890) is 2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cccc4ccc5ccccc5c34)c3ccc(-c4ccccc4)cc23)cc1.
What is the InChIKey of 2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole?
The InChIKey is DUFRCGGGJUECDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H34N2/c1-2-46-50-44-21-10-11-22-45(44)51(46)37-28-25-35(26-29-37)48-39-18-8-9-19-40(39)49(41-30-27-36(31-43(41)48)32-13-4-3-5-14-32)42-20-12-16-34-24-23-33-15-6-7-17-38(33)47(34)42/h3-31H,2H2,1H3.
What are the key properties of 2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole?
2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole has a molecular weight of 650.83 g/mol, XLogP of 13.20, 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-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole is sourced from PubChem (CID 166042890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).