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

C53H36N2 — CID 166043037

IUPAC2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3cc(-c4ccccc4)ccc23)c2ccccc12
InChIInChI=1S/C53H36N2/c1-2-51-54-48-26-14-15-27-50(48)55(51)49-31-30-44(40-22-10-11-23-41(40)49)52-42-24-12-13-25-43(42)53(47-32-35(28-29-45(47)52)34-16-4-3-5-17-34)46-33-36-18-6-7-19-37(36)38-20-8-9-21-39(38)46/h3-33H,2H2,1H3
InChIKeyIVRPKDQHSOQYFN-UHFFFAOYSA-N
MW700.89 g/mol
LogP14.35
Rot. Bonds5

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

2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole (PubChem CID 166043037) has the molecular formula C53H36N2 and a molecular weight of 700.89 g/mol. Its IUPAC name is 2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
PubChem CID166043037
Molecular FormulaC53H36N2
Molecular Weight700.89 g/mol
Exact Mass700.29
IUPAC Name2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3cc(-c4ccccc4)ccc23)c2ccccc12
InChIInChI=1S/C53H36N2/c1-2-51-54-48-26-14-15-27-50(48)55(51)49-31-30-44(40-22-10-11-23-41(40)49)52-42-24-12-13-25-43(42)53(47-32-35(28-29-45(47)52)34-16-4-3-5-17-34)46-33-36-18-6-7-19-37(36)38-20-8-9-21-39(38)46/h3-33H,2H2,1H3
InChIKeyIVRPKDQHSOQYFN-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-2-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043088
1-[4-[10-(2,5-diphenylphenyl)-2-phenylanthracen-9-yl]naphthalen-1-yl]-2-ethylbenzimidazole
CID 166043177
2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043026
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-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
2-ethyl-1-(10-phenanthren-9-ylanthracen-9-yl)benzimidazole
CID 152897152
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-[6-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)naphthalen-2-yl]benzimidazole
CID 166043075
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-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole (CID 166043037) is 2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cc4ccccc4c4ccccc34)c3cc(-c4ccccc4)ccc23)c2ccccc12.
What is the InChIKey of 2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
The InChIKey is IVRPKDQHSOQYFN-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H36N2/c1-2-51-54-48-26-14-15-27-50(48)55(51)49-31-30-44(40-22-10-11-23-41(40)49)52-42-24-12-13-25-43(42)53(47-32-35(28-29-45(47)52)34-16-4-3-5-17-34)46-33-36-18-6-7-19-37(36)38-20-8-9-21-39(38)46/h3-33H,2H2,1H3.
What are the key properties of 2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
2-ethyl-1-[4-(10-phenanthren-9-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-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 166043037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).