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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Related Compounds

2-ethyl-3-[4-[10-(3-naphthalen-2-ylphenyl)anthracen-9-yl]phenyl]-1,2-dihydrobenzimidazole
CID 175630970
2-ethyl-3-[3-(4-fluoranthen-3-ylphenyl)phenyl]-1,2-dihydrobenzimidazole
CID 130241934
1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole
CID 166043104
2-[4-[9,10-bis(3,5-diphenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole;2-[3-[2-(3,5-diphenylphenyl)-10-(3-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]pyridine;2-[4-[2-(3,5-diphenylphenyl)-10-(4-pyridin-2-ylphenyl)anthracen-9-yl]phenyl]pyridine
CID 159036101
2,6,9,10-tetraphenylanthracene
CID 58645118
2,6,9,10-tetrakis(4-phenylphenyl)anthracene
CID 123923188
3-[3-(9,10-dinaphthalen-2-ylanthracen-2-yl)phenyl]-2-pyridin-2-yl-1,2-dihydrobenzimidazole
CID 122696305
4-[10-[4-(3,10-diphenylanthracen-9-yl)phenyl]anthracen-9-yl]pyridine
CID 89025356
2,10-diphenyl-9-[4-(3-phenylphenyl)phenyl]anthracene
CID 159959476
3-phenyl-2-(3-phenylphenyl)-6-[10-(4-phenylphenyl)anthracen-9-yl]-1,2-dihydrobenzimidazole
CID 89222158
2-[4-[9-(1-methyl-4-phenylcyclohexa-2,4-dien-1-yl)-10-(4-phenylphenyl)anthracen-2-yl]phenyl]-3-phenyl-1,2-dihydrobenzimidazole
CID 118617935
9,10-bis(3,5-diphenylphenyl)-2-phenylanthracene
CID 59342681

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).