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

C47H32N4 — CID 155469156

IUPAC3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
SMILESC1=CN2c3cc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cccnc5)cc4)c3NC2C=C1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C47H32N4/c1-2-10-40-35(7-1)25-43(42-12-4-3-11-41(40)42)36-21-24-51-45-27-39(33-15-13-31(14-16-33)37-8-5-22-48-29-37)26-44(47(45)50-46(51)28-36)34-19-17-32(18-20-34)38-9-6-23-49-30-38/h1-30,46,50H
InChIKeyITOPWKMVCWQCMQ-UHFFFAOYSA-N
MW652.80 g/mol
LogP11.62
Rot. Bonds5

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

3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole (PubChem CID 155469156) has the molecular formula C47H32N4 and a molecular weight of 652.80 g/mol. Its IUPAC name is 3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole.

Molecular Properties

Compound Name3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
PubChem CID155469156
Molecular FormulaC47H32N4
Molecular Weight652.80 g/mol
Exact Mass652.26
IUPAC Name3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
SMILESC1=CN2c3cc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cccnc5)cc4)c3NC2C=C1c1cc2ccccc2c2ccccc12
InChIInChI=1S/C47H32N4/c1-2-10-40-35(7-1)25-43(42-12-4-3-11-41(40)42)36-21-24-51-45-27-39(33-15-13-31(14-16-33)37-8-5-22-48-29-37)26-44(47(45)50-46(51)28-36)34-19-17-32(18-20-34)38-9-6-23-49-30-38/h1-30,46,50H
InChIKeyITOPWKMVCWQCMQ-UHFFFAOYSA-N
XLogP11.62
TPSA41.05 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms51
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500652.80
LogP ≤ 511.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

8-phenyl-2-(10-phenylanthracen-9-yl)-6-(3-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole
CID 155469173
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477583
3-[4-[10-(3-pyridin-3-ylnaphthalen-1-yl)anthracen-9-yl]phenyl]pyridine
CID 118564006
4-(4-phenanthren-9-ylphenyl)-2-(4-phenylcyclohexa-2,4-dien-1-yl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 129044308
2,4-diphenyl-6-[3-(4-pyridin-3-ylphenyl)naphthalen-1-yl]-1,3,5-triazine
CID 118952098
2,4-bis(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-phenanthren-9-ylphenyl)-2-(4-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 160517437
2-[3,5-di(phenanthren-9-yl)phenyl]-4-naphthalen-2-yl-6-(4-pyridin-3-ylphenyl)-1,3,5-triazine
CID 153466231
2-(3-naphthalen-1-ylphenyl)-4-(4-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 121477588
6,8-bis(9,9'-spirobi[fluorene]-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(phenanthren-9-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole;6,8-di(triphenylen-2-yl)-4a,5-dihydropyrido[1,2-a]benzimidazole
CID 160659292
3-[3-[3-phenanthren-9-yl-5-[3-(5-pyridin-3-yl-3-pyridinyl)phenyl]phenyl]phenyl]-5-pyridin-3-ylpyridine;3-[3-[3-phenanthren-9-yl-5-[3-(5-pyridin-4-yl-3-pyridinyl)phenyl]phenyl]phenyl]-5-pyridin-4-ylpyridine;5-[5-[3-[3-phenanthren-9-yl-5-[3-(5-pyrimidin-5-yl-3-pyridinyl)phenyl]phenyl]phenyl]-3-pyridinyl]pyrimidine
CID 164991562
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-[4-[2,4-bis(4-phenylphenyl)-5-(4-pyridin-3-ylphenyl)phenyl]phenyl]pyridine
CID 67990643

Frequently Asked Questions

What is the IUPAC name of 3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The IUPAC name of 3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole (CID 155469156) is 3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole.
What is the SMILES notation for 3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The canonical SMILES for 3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole is C1=CN2c3cc(-c4ccc(-c5cccnc5)cc4)cc(-c4ccc(-c5cccnc5)cc4)c3NC2C=C1c1cc2ccccc2c2ccccc12.
What is the InChIKey of 3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
The InChIKey is ITOPWKMVCWQCMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H32N4/c1-2-10-40-35(7-1)25-43(42-12-4-3-11-41(40)42)36-21-24-51-45-27-39(33-15-13-31(14-16-33)37-8-5-22-48-29-37)26-44(47(45)50-46(51)28-36)34-19-17-32(18-20-34)38-9-6-23-49-30-38/h1-30,46,50H.
What are the key properties of 3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole?
3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole has a molecular weight of 652.80 g/mol, XLogP of 11.62, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-phenanthren-9-yl-6,8-bis(4-pyridin-3-ylphenyl)-4a,5-dihydropyrido[1,2-a]benzimidazole is sourced from PubChem (CID 155469156), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).