2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole

C53H36N2 — CID 166043088

IUPAC2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(ccc5ccccc54)c3)c3cc(-c4ccccc4)ccc23)c2ccccc12
InChIInChI=1S/C53H36N2/c1-2-51-54-48-22-12-13-23-50(48)55(51)49-31-30-45(41-18-8-9-19-42(41)49)53-44-21-11-10-20-43(44)52(47-33-36(26-29-46(47)53)34-14-4-3-5-15-34)38-27-28-40-37(32-38)25-24-35-16-6-7-17-39(35)40/h3-33H,2H2,1H3
InChIKeyNCJLUAQABYOICD-UHFFFAOYSA-N
MW700.89 g/mol
LogP14.35
Rot. Bonds5

About 2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole

2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole (PubChem CID 166043088) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
PubChem CID166043088
Molecular FormulaC53H36N2
Molecular Weight700.89 g/mol
Exact Mass700.29
IUPAC Name2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(ccc5ccccc54)c3)c3cc(-c4ccccc4)ccc23)c2ccccc12
InChIInChI=1S/C53H36N2/c1-2-51-54-48-22-12-13-23-50(48)55(51)49-31-30-45(41-18-8-9-19-42(41)49)53-44-21-11-10-20-43(44)52(47-33-36(26-29-46(47)53)34-14-4-3-5-15-34)38-27-28-40-37(32-38)25-24-35-16-6-7-17-39(35)40/h3-33H,2H2,1H3
InChIKeyNCJLUAQABYOICD-UHFFFAOYSA-N
XLogP14.35
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms55
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.89
LogP ≤ 514.35
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-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043037
2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043026
1-[4-[10-(2,5-diphenylphenyl)-2-phenylanthracen-9-yl]naphthalen-1-yl]-2-ethylbenzimidazole
CID 166043177
1-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]-2-ethylbenzimidazole
CID 170236605
2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole
CID 166043163
2-ethyl-1-[6-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)naphthalen-2-yl]benzimidazole
CID 166043075
2-ethyl-1-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
2-ethyl-1-[4-[10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070132
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
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-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

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole (CID 166043088) is 2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3ccc4c(ccc5ccccc54)c3)c3cc(-c4ccccc4)ccc23)c2ccccc12.
What is the InChIKey of 2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
The InChIKey is NCJLUAQABYOICD-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-2-51-54-48-22-12-13-23-50(48)55(51)49-31-30-45(41-18-8-9-19-42(41)49)53-44-21-11-10-20-43(44)52(47-33-36(26-29-46(47)53)34-14-4-3-5-15-34)38-27-28-40-37(32-38)25-24-35-16-6-7-17-39(35)40/h3-33H,2H2,1H3.
What are the key properties of 2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
2-ethyl-1-[4-(10-phenanthren-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole has a molecular weight of 700.89 g/mol, XLogP of 14.35, 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-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 166043088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).