2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole

C45H30N2 — CID 170235869

IUPAC2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2ccc3c4c(cccc24)-c2ccccc2-3)c2ccccc12
InChIInChI=1S/C45H30N2/c1-2-42-46-39-23-10-12-25-41(39)47(42)40-24-11-9-20-38(40)45-33-18-7-5-16-31(33)44(32-17-6-8-19-34(32)45)37-27-26-36-29-15-4-3-14-28(29)30-21-13-22-35(37)43(30)36/h3-27H,2H2,1H3
InChIKeyVKXLDJBYGLGZPU-UHFFFAOYSA-N
MW598.75 g/mol
LogP12.03
Rot. Bonds4

About 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole

2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole (PubChem CID 170235869) has the molecular formula C45H30N2 and a molecular weight of 598.75 g/mol. Its IUPAC name is 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole.

Molecular Properties

Compound Name2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole
PubChem CID170235869
Molecular FormulaC45H30N2
Molecular Weight598.75 g/mol
Exact Mass598.24
IUPAC Name2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole
SMILESCCc1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2ccc3c4c(cccc24)-c2ccccc2-3)c2ccccc12
InChIInChI=1S/C45H30N2/c1-2-42-46-39-23-10-12-25-41(39)47(42)40-24-11-9-20-38(40)45-33-18-7-5-16-31(33)44(32-17-6-8-19-34(32)45)37-27-26-36-29-15-4-3-14-28(29)30-21-13-22-35(37)43(30)36/h3-27H,2H2,1H3
InChIKeyVKXLDJBYGLGZPU-UHFFFAOYSA-N
XLogP12.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.75
LogP ≤ 512.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-methylbenzimidazole
CID 170236099
2-ethyl-1-(1,2,3,4,5,6,7,8-octadeuterio-10-fluoranthen-3-ylanthracen-9-yl)benzimidazole
CID 169071230
1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]-2-(trideuteriomethyl)benzimidazole
CID 169071299
2-ethyl-1-[2-[10-(2,3,4,5,6-pentadeuteriophenyl)anthracen-9-yl]phenyl]benzimidazole
CID 169071506
2-ethyl-1-[2-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 170236122
CID 174118857
CID 174118857
2-ethyl-1-[4-[1,2,3,4,5,6,7,8-octadeuterio-10-[2-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]naphthalen-1-yl]benzimidazole
CID 169070877
CID 174119126
CID 174119126
1-[4-(10-naphthalen-1-ylanthracen-9-yl)naphthalen-1-yl]-2-(1,1,2,2,2-pentadeuterioethyl)benzimidazole
CID 169071363
2-ethyl-1-[2-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071719
2-ethyl-1-[2-[1,2,3,4,5,6,7,8-octadeuterio-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070062
1-[4-(10-dibenzofuran-1-yl-3-phenylanthracen-9-yl)naphthalen-1-yl]-2-ethylbenzimidazole
CID 170236605

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole?
The IUPAC name of 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole (CID 170235869) is 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole.
What is the SMILES notation for 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole?
The canonical SMILES for 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole is CCc1nc2ccccc2n1-c1ccccc1-c1c2ccccc2c(-c2ccc3c4c(cccc24)-c2ccccc2-3)c2ccccc12.
What is the InChIKey of 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole?
The InChIKey is VKXLDJBYGLGZPU-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H30N2/c1-2-42-46-39-23-10-12-25-41(39)47(42)40-24-11-9-20-38(40)45-33-18-7-5-16-31(33)44(32-17-6-8-19-34(32)45)37-27-26-36-29-15-4-3-14-28(29)30-21-13-22-35(37)43(30)36/h3-27H,2H2,1H3.
What are the key properties of 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole?
2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole has a molecular weight of 598.75 g/mol, XLogP of 12.03, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1-[2-(10-fluoranthen-3-ylanthracen-9-yl)phenyl]benzimidazole is sourced from PubChem (CID 170235869), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).