2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole

C55H36N2 — CID 166043026

IUPAC2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cc4ccc5cccc6ccc(c3)c4c56)c3ccc(-c4ccccc4)cc23)c2ccccc12
InChIInChI=1S/C55H36N2/c1-2-51-56-48-21-10-11-22-50(48)57(51)49-30-29-45(41-17-6-7-18-42(41)49)55-44-20-9-8-19-43(44)54(46-28-27-37(33-47(46)55)34-13-4-3-5-14-34)40-31-38-25-23-35-15-12-16-36-24-26-39(32-40)53(38)52(35)36/h3-33H,2H2,1H3
InChIKeyHARQFAQWWXUMQK-UHFFFAOYSA-N
MW724.91 g/mol
LogP14.95
Rot. Bonds5

About 2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole

2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole (PubChem CID 166043026) has the molecular formula C55H36N2 and a molecular weight of 724.91 g/mol. Its IUPAC name is 2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
PubChem CID166043026
Molecular FormulaC55H36N2
Molecular Weight724.91 g/mol
Exact Mass724.29
IUPAC Name2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cc4ccc5cccc6ccc(c3)c4c56)c3ccc(-c4ccccc4)cc23)c2ccccc12
InChIInChI=1S/C55H36N2/c1-2-51-56-48-21-10-11-22-50(48)57(51)49-30-29-45(41-17-6-7-18-42(41)49)55-44-20-9-8-19-43(44)54(46-28-27-37(33-47(46)55)34-13-4-3-5-14-34)40-31-38-25-23-35-15-12-16-36-24-26-39(32-40)53(38)52(35)36/h3-33H,2H2,1H3
InChIKeyHARQFAQWWXUMQK-UHFFFAOYSA-N
XLogP14.95
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms57
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500724.91
LogP ≤ 514.95
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
2-ethyl-1-[4-(10-phenanthren-9-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]benzimidazole
CID 166043037
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-[4-(16-hexacyclo[12.10.2.02,7.08,13.018,26.021,25]hexacosa-1(24),2,4,6,8,10,12,14(26),15,17,19,21(25),22-tridecaenyl)phenyl]naphthalen-1-yl]benzimidazole
CID 167410698
2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166042890
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
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-[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-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070132

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
The IUPAC name of 2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole (CID 166043026) is 2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole is CCc1nc2ccccc2n1-c1ccc(-c2c3ccccc3c(-c3cc4ccc5cccc6ccc(c3)c4c56)c3ccc(-c4ccccc4)cc23)c2ccccc12.
What is the InChIKey of 2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
The InChIKey is HARQFAQWWXUMQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C55H36N2/c1-2-51-56-48-21-10-11-22-50(48)57(51)49-30-29-45(41-17-6-7-18-42(41)49)55-44-20-9-8-19-43(44)54(46-28-27-37(33-47(46)55)34-13-4-3-5-14-34)40-31-38-25-23-35-15-12-16-36-24-26-39(32-40)53(38)52(35)36/h3-33H,2H2,1H3.
What are the key properties of 2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole?
2-ethyl-1-[4-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole has a molecular weight of 724.91 g/mol, XLogP of 14.95, 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-(2-phenyl-10-pyren-2-ylanthracen-9-yl)naphthalen-1-yl]benzimidazole is sourced from PubChem (CID 166043026), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).