2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole

C46H35N3 — CID 166043111

IUPAC2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole
SMILESCCC1Nc2ccccc2N1c1cncc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc23)c1
InChIInChI=1S/C46H35N3/c1-2-44-48-42-19-11-12-20-43(42)49(44)37-27-36(29-47-30-37)46-39-18-10-9-17-38(39)45(34-23-21-33(22-24-34)31-13-5-3-6-14-31)40-26-25-35(28-41(40)46)32-15-7-4-8-16-32/h3-30,44,48H,2H2,1H3
InChIKeyMNBALMLBMOVVHR-UHFFFAOYSA-N
MW629.81 g/mol
LogP12.36
Rot. Bonds6

About 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole

2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole (PubChem CID 166043111) has the molecular formula C46H35N3 and a molecular weight of 629.81 g/mol. Its IUPAC name is 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole.

Molecular Properties

Compound Name2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole
PubChem CID166043111
Molecular FormulaC46H35N3
Molecular Weight629.81 g/mol
Exact Mass629.28
IUPAC Name2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole
SMILESCCC1Nc2ccccc2N1c1cncc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc23)c1
InChIInChI=1S/C46H35N3/c1-2-44-48-42-19-11-12-20-43(42)49(44)37-27-36(29-47-30-37)46-39-18-10-9-17-38(39)45(34-23-21-33(22-24-34)31-13-5-3-6-14-31)40-26-25-35(28-41(40)46)32-15-7-4-8-16-32/h3-30,44,48H,2H2,1H3
InChIKeyMNBALMLBMOVVHR-UHFFFAOYSA-N
XLogP12.36
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500629.81
LogP ≤ 512.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole?
The IUPAC name of 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole (CID 166043111) is 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole.
What is the SMILES notation for 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole?
The canonical SMILES for 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole is CCC1Nc2ccccc2N1c1cncc(-c2c3ccccc3c(-c3ccc(-c4ccccc4)cc3)c3ccc(-c4ccccc4)cc23)c1.
What is the InChIKey of 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole?
The InChIKey is MNBALMLBMOVVHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H35N3/c1-2-44-48-42-19-11-12-20-43(42)49(44)37-27-36(29-47-30-37)46-39-18-10-9-17-38(39)45(34-23-21-33(22-24-34)31-13-5-3-6-14-31)40-26-25-35(28-41(40)46)32-15-7-4-8-16-32/h3-30,44,48H,2H2,1H3.
What are the key properties of 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole?
2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole has a molecular weight of 629.81 g/mol, XLogP of 12.36, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-3-[5-[2-phenyl-10-(4-phenylphenyl)anthracen-9-yl]-3-pyridinyl]-1,2-dihydrobenzimidazole is sourced from PubChem (CID 166043111), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).