8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole

C48H33N3 — CID 155469173

IUPAC8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
SMILESC1=CC2Nc3c(-c4cccc(-c5cccnc5)c4)cc(-c4ccccc4)cc3N2C=C1c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C48H33N3/c1-3-13-32(14-4-1)38-28-43(35-18-11-17-34(27-35)36-19-12-26-49-30-36)48-44(29-38)51-31-37(24-25-45(51)50-48)47-41-22-9-7-20-39(41)46(33-15-5-2-6-16-33)40-21-8-10-23-42(40)47/h1-31,45,50H
InChIKeyADGZWASMGQRJPJ-UHFFFAOYSA-N
MW651.81 g/mol
LogP12.22
Rot. Bonds5

About 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole

8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole (PubChem CID 155469173) has the molecular formula C48H33N3 and a molecular weight of 651.81 g/mol. Its IUPAC name is 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
PubChem CID155469173
Molecular FormulaC48H33N3
Molecular Weight651.81 g/mol
Exact Mass651.27
IUPAC Name8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
SMILESC1=CC2Nc3c(-c4cccc(-c5cccnc5)c4)cc(-c4ccccc4)cc3N2C=C1c1c2ccccc2c(-c2ccccc2)c2ccccc12
InChIInChI=1S/C48H33N3/c1-3-13-32(14-4-1)38-28-43(35-18-11-17-34(27-35)36-19-12-26-49-30-36)48-44(29-38)51-31-37(24-25-45(51)50-48)47-41-22-9-7-20-39(41)46(33-15-5-2-6-16-33)40-21-8-10-23-42(40)47/h1-31,45,50H
InChIKeyADGZWASMGQRJPJ-UHFFFAOYSA-N
XLogP12.22
TPSA28.16 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500651.81
LogP ≤ 512.22
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

3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
CID 155469156
8-(4-dibenzofuran-4-ylphenyl)-2,4-diphenyl-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole;2,4-dinaphthalen-2-yl-8-(2-phenylphenyl)-6-(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6-(4-isoquinolin-4-ylphenyl)-8-phenyl-2-(9-phenylcarbazol-3-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
CID 161112184
3-[3-[3-phenyl-5-[3-[3-[3-(4-phenylphenyl)phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 126704951
3-[3-[3-[3-phenyl-5-[3-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine
CID 155116854
3-(3,5-diphenylphenyl)pyridine
CID 141411458
benzene;3-[3-[3-(3,5-dipyridin-3-ylphenyl)phenyl]-5-pyridin-3-ylphenyl]pyridine
CID 158338475
2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394
1-(3-pyridin-3-ylphenyl)-9H-carbazole
CID 154284139
2-[10-[3-(1,2-dihydropyridin-3-yl)-5-pyridin-3-ylphenyl]anthracen-9-yl]-6-methylidene-4a,5-dihydropyrido[1,2-b][1,2,4]benzothiadiazepine
CID 134389159
3-[4-[10-(3-pyridin-3-ylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine
CID 118564006
2,4-diphenyl-6-[3-[3-(3-pyridin-3-ylphenyl)naphthalen-1-yl]phenyl]-1,3,5-triazine
CID 165168264
3-[4-(9-naphthalen-2-yl-10-phenylanthracen-2-yl)phenyl]pyridine
CID 90361582

Frequently Asked Questions

What is the IUPAC name of 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The IUPAC name of 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole (CID 155469173) is 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole.
What is the SMILES notation for 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The canonical SMILES for 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole is C1=CC2Nc3c(-c4cccc(-c5cccnc5)c4)cc(-c4ccccc4)cc3N2C=C1c1c2ccccc2c(-c2ccccc2)c2ccccc12.
What is the InChIKey of 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The InChIKey is ADGZWASMGQRJPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C48H33N3/c1-3-13-32(14-4-1)38-28-43(35-18-11-17-34(27-35)36-19-12-26-49-30-36)48-44(29-38)51-31-37(24-25-45(51)50-48)47-41-22-9-7-20-39(41)46(33-15-5-2-6-16-33)40-21-8-10-23-42(40)47/h1-31,45,50H.
What are the key properties of 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole has a molecular weight of 651.81 g/mol, XLogP of 12.22, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole is sourced from PubChem (CID 155469173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).