1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole

C40H29N3 — CID 166043104

IUPAC1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1cncc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4ccccc4)cc23)c1
InChIInChI=1S/C40H29N3/c1-2-38-42-36-19-11-12-20-37(36)43(38)31-23-30(25-41-26-31)40-33-18-10-9-17-32(33)39(28-15-7-4-8-16-28)34-22-21-29(24-35(34)40)27-13-5-3-6-14-27/h3-26H,2H2,1H3
InChIKeyCCQBPKWWYLUNFR-UHFFFAOYSA-N
MW551.69 g/mol
LogP10.29
Rot. Bonds5

About 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole

1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole (PubChem CID 166043104) has the molecular formula C40H29N3 and a molecular weight of 551.69 g/mol. Its IUPAC name is 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole.

Molecular Properties

Compound Name1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole
PubChem CID166043104
Molecular FormulaC40H29N3
Molecular Weight551.69 g/mol
Exact Mass551.24
IUPAC Name1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole
SMILESCCc1nc2ccccc2n1-c1cncc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4ccccc4)cc23)c1
InChIInChI=1S/C40H29N3/c1-2-38-42-36-19-11-12-20-37(36)43(38)31-23-30(25-41-26-31)40-33-18-10-9-17-32(33)39(28-15-7-4-8-16-28)34-22-21-29(24-35(34)40)27-13-5-3-6-14-27/h3-26H,2H2,1H3
InChIKeyCCQBPKWWYLUNFR-UHFFFAOYSA-N
XLogP10.29
TPSA30.71 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500551.69
LogP ≤ 510.29
H-Bond Donors ≤ 50
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-1-[4-[10-phenyl-2-(3-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166043045
2-ethyl-1-[4-(3-phenyl-10-triphenylen-2-ylanthracen-9-yl)phenyl]benzimidazole
CID 166042892
1-[6-(9,10-diphenylanthracen-2-yl)naphthalen-2-yl]-2-ethylbenzimidazole
CID 170235698
2-ethyl-1-[4-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166043047
2-ethyl-1-[4-[10-(2,3,4,5,6-pentadeuteriophenyl)-3-phenylanthracen-9-yl]phenyl]benzimidazole
CID 169071743
2-ethyl-1-[4-[3-naphthalen-1-yl-10-(4-phenylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 166042959
2-ethyl-1-[6-(10-naphthalen-2-yl-2-phenylanthracen-9-yl)naphthalen-2-yl]benzimidazole
CID 166043075
2-ethyl-1-[4-[3-(10-naphthalen-1-yl-2-phenylanthracen-9-yl)phenyl]phenyl]benzimidazole
CID 166043163
2-ethyl-1-[4-(10-phenanthren-4-yl-2-phenylanthracen-9-yl)phenyl]benzimidazole
CID 166042890
2-ethyl-1-[4-[10-(4-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]benzimidazole
CID 153433793
2-ethyl-1-[4-[4-[10-(3-pyridin-3-ylphenyl)anthracen-9-yl]phenyl]phenyl]benzimidazole
CID 170236117
2-ethyl-1-[3-[3-(2,3,4,5,6-pentadeuteriophenyl)-10-[3-(2,3,4,5,6-pentadeuteriophenyl)phenyl]anthracen-9-yl]phenyl]benzimidazole
CID 169070733

Frequently Asked Questions

What is the IUPAC name of 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole?
The IUPAC name of 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole (CID 166043104) is 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole.
What is the SMILES notation for 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole?
The canonical SMILES for 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole is CCc1nc2ccccc2n1-c1cncc(-c2c3ccccc3c(-c3ccccc3)c3ccc(-c4ccccc4)cc23)c1.
What is the InChIKey of 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole?
The InChIKey is CCQBPKWWYLUNFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H29N3/c1-2-38-42-36-19-11-12-20-37(36)43(38)31-23-30(25-41-26-31)40-33-18-10-9-17-32(33)39(28-15-7-4-8-16-28)34-22-21-29(24-35(34)40)27-13-5-3-6-14-27/h3-26H,2H2,1H3.
What are the key properties of 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole?
1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole has a molecular weight of 551.69 g/mol, XLogP of 10.29, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(2,10-diphenylanthracen-9-yl)-3-pyridinyl]-2-ethylbenzimidazole is sourced from PubChem (CID 166043104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).