3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile

C40H24N4 — CID 155242485

IUPAC3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(-c4ccc5ccc6nc7ccccc7cc6c5c4)cc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C40H24N4/c41-25-26-7-6-11-32(21-26)39-24-38(43-40(44-39)30-8-2-1-3-9-30)29-16-13-27(14-17-29)31-18-15-28-19-20-37-35(34(28)22-31)23-33-10-4-5-12-36(33)42-37/h1-24H
InChIKeyALGDXTDRWXBQJB-UHFFFAOYSA-N
MW560.66 g/mol
LogP9.87
Rot. Bonds4

About 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile

3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile (PubChem CID 155242485) has the molecular formula C40H24N4 and a molecular weight of 560.66 g/mol. Its IUPAC name is 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile.

Molecular Properties

Compound Name3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile
PubChem CID155242485
Molecular FormulaC40H24N4
Molecular Weight560.66 g/mol
Exact Mass560.20
IUPAC Name3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile
SMILESN#Cc1cccc(-c2cc(-c3ccc(-c4ccc5ccc6nc7ccccc7cc6c5c4)cc3)nc(-c3ccccc3)n2)c1
InChIInChI=1S/C40H24N4/c41-25-26-7-6-11-32(21-26)39-24-38(43-40(44-39)30-8-2-1-3-9-30)29-16-13-27(14-17-29)31-18-15-28-19-20-37-35(34(28)22-31)23-33-10-4-5-12-36(33)42-37/h1-24H
InChIKeyALGDXTDRWXBQJB-UHFFFAOYSA-N
XLogP9.87
TPSA62.46 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500560.66
LogP ≤ 59.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}, {'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

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Related Compounds

3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile;8-[4-[2-(3-isocyanophenyl)-6-phenylpyrimidin-4-yl]phenyl]benzo[a]acridine;9-[4-(2-phenylquinazolin-4-yl)phenyl]benzo[a]acridine
CID 164979377
3-[4-[4-[4-(2,6-diphenylpyrimidin-4-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317940
3-[4-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]phenyl]benzonitrile
CID 153354912
3-[3-[3-[4-(4,6-diphenylpyrimidin-2-yl)phenyl]quinoxalin-2-yl]phenyl]benzonitrile
CID 146914119
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
CID 167249838
3-[3-(2,6-diphenylpyrimidin-4-yl)quinoxalin-2-yl]benzonitrile
CID 153355113
3-[4-[4-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-1-yl]phenyl]benzonitrile
CID 134317879
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
3-[6-[3-dibenzofuran-2-yl-5-(4-phenylphenyl)phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 171584105
4-[6-[4-[3-(4-heptacyclo[12.10.2.26,9.02,7.08,13.018,26.021,25]octacosa-1(24),2(7),3,5,8,10,12,14,16,18(26),19,21(25),22,27-tetradecaenyl)phenyl]phenyl]-2-phenylpyrimidin-4-yl]benzonitrile
CID 167411728
3-[4-[4-phenyl-6-[2-[2-[2-(4-phenylquinazolin-2-yl)phenyl]phenyl]phenyl]-1,3,5-triazin-2-yl]phenyl]benzonitrile
CID 174309042
3-[2-[4-[4-[4-[8-(4-cyanophenyl)-7-[4-(4,6-diphenyl-1,3,5-triazin-2-yl)phenyl]naphthalen-2-yl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]phenyl]naphthalen-1-yl]benzonitrile
CID 138750058

Frequently Asked Questions

What is the IUPAC name of 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile?
The IUPAC name of 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile (CID 155242485) is 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile.
What is the SMILES notation for 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile?
The canonical SMILES for 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile is N#Cc1cccc(-c2cc(-c3ccc(-c4ccc5ccc6nc7ccccc7cc6c5c4)cc3)nc(-c3ccccc3)n2)c1.
What is the InChIKey of 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile?
The InChIKey is ALGDXTDRWXBQJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C40H24N4/c41-25-26-7-6-11-32(21-26)39-24-38(43-40(44-39)30-8-2-1-3-9-30)29-16-13-27(14-17-29)31-18-15-28-19-20-37-35(34(28)22-31)23-33-10-4-5-12-36(33)42-37/h1-24H.
What are the key properties of 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile?
3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile has a molecular weight of 560.66 g/mol, XLogP of 9.87, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[6-(4-benzo[a]acridin-2-ylphenyl)-2-phenylpyrimidin-4-yl]benzonitrile is sourced from PubChem (CID 155242485), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).