1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole

C41H30N2 — CID 129257085

IUPAC1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole
SMILESCCn1c(-c2ccc3c(-c4ccccc4)c4cc(-c5ccccc5)ccc4c(-c4ccccc4)c3c2)nc2ccccc21
InChIInChI=1S/C41H30N2/c1-2-43-38-21-13-12-20-37(38)42-41(43)32-23-25-34-36(27-32)40(30-18-10-5-11-19-30)33-24-22-31(28-14-6-3-7-15-28)26-35(33)39(34)29-16-8-4-9-17-29/h3-27H,2H2,1H3
InChIKeyACZQGJNDFNTREN-UHFFFAOYSA-N
MW550.71 g/mol
LogP11.03
Rot. Bonds5

About 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole

1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole (PubChem CID 129257085) has the molecular formula C41H30N2 and a molecular weight of 550.71 g/mol. Its IUPAC name is 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole.

Molecular Properties

Compound Name1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole
PubChem CID129257085
Molecular FormulaC41H30N2
Molecular Weight550.71 g/mol
Exact Mass550.24
IUPAC Name1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole
SMILESCCn1c(-c2ccc3c(-c4ccccc4)c4cc(-c5ccccc5)ccc4c(-c4ccccc4)c3c2)nc2ccccc21
InChIInChI=1S/C41H30N2/c1-2-43-38-21-13-12-20-37(38)42-41(43)32-23-25-34-36(27-32)40(30-18-10-5-11-19-30)33-24-22-31(28-14-6-3-7-15-28)26-35(33)39(34)29-16-8-4-9-17-29/h3-27H,2H2,1H3
InChIKeyACZQGJNDFNTREN-UHFFFAOYSA-N
XLogP11.03
TPSA17.82 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500550.71
LogP ≤ 511.03
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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Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole?
The IUPAC name of 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole (CID 129257085) is 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole.
What is the SMILES notation for 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole?
The canonical SMILES for 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole is CCn1c(-c2ccc3c(-c4ccccc4)c4cc(-c5ccccc5)ccc4c(-c4ccccc4)c3c2)nc2ccccc21.
What is the InChIKey of 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole?
The InChIKey is ACZQGJNDFNTREN-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H30N2/c1-2-43-38-21-13-12-20-37(38)42-41(43)32-23-25-34-36(27-32)40(30-18-10-5-11-19-30)33-24-22-31(28-14-6-3-7-15-28)26-35(33)39(34)29-16-8-4-9-17-29/h3-27H,2H2,1H3.
What are the key properties of 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole?
1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole has a molecular weight of 550.71 g/mol, XLogP of 11.03, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-(6,9,10-triphenylanthracen-2-yl)benzimidazole is sourced from PubChem (CID 129257085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).