4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile

C47H29N3 — CID 167249838

IUPAC4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C47H29N3/c48-30-31-17-19-32(20-18-31)37-13-8-14-39(27-37)45-29-44(49-47(50-45)36-10-2-1-3-11-36)34-21-23-35(24-22-34)46-41-16-7-5-12-38(41)28-43-40-15-6-4-9-33(40)25-26-42(43)46/h1-29H
InChIKeyUFOCAFWOTCWISG-UHFFFAOYSA-N
MW635.77 g/mol
LogP12.14
Rot. Bonds5

About 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile

4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile (PubChem CID 167249838) has the molecular formula C47H29N3 and a molecular weight of 635.77 g/mol. Its IUPAC name is 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile.

Molecular Properties

Compound Name4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
PubChem CID167249838
Molecular FormulaC47H29N3
Molecular Weight635.77 g/mol
Exact Mass635.24
IUPAC Name4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile
SMILESN#Cc1ccc(-c2cccc(-c3cc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)nc(-c4ccccc4)n3)c2)cc1
InChIInChI=1S/C47H29N3/c48-30-31-17-19-32(20-18-31)37-13-8-14-39(27-37)45-29-44(49-47(50-45)36-10-2-1-3-11-36)34-21-23-35(24-22-34)46-41-16-7-5-12-38(41)28-43-40-15-6-4-9-33(40)25-26-42(43)46/h1-29H
InChIKeyUFOCAFWOTCWISG-UHFFFAOYSA-N
XLogP12.14
TPSA49.57 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.77
LogP ≤ 512.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

4-benzo[a]anthracen-7-yl-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167249851
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(4-phenylphenyl)-1,3,5-triazine
CID 167252711
2-(4-benzo[a]anthracen-7-ylphenyl)-4-[3-[4-[3-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]-2-pyridinyl]phenyl]-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130271306
2-(4-benzo[a]anthracen-7-ylphenyl)-4-phenyl-6-(3-pyridin-4-ylphenyl)-1,3,5-triazine
CID 130265141
2,4-diphenyl-6-[3-[1-(4-triphenylen-2-ylphenyl)naphthalen-2-yl]phenyl]pyrimidine
CID 155416651
4-[4-[3-[3-(2,6-diphenylpyrimidin-4-yl)phenyl]phenyl]-6-phenyl-1,3,5-triazin-2-yl]benzonitrile
CID 154614201
4-(4-benzo[a]anthracen-7-ylnaphthalen-1-yl)-2-phenyl-6-(4-phenylphenyl)pyrimidine
CID 167250433
2-(4-benzo[a]anthracen-7-ylphenyl)-4-dibenzofuran-2-yl-6-phenylpyrimidine
CID 167252757
4-[4-[10-(3-phenylphenyl)anthracen-9-yl]phenyl]benzonitrile
CID 23579757
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
2-benzo[a]anthracen-7-yl-4-phenyl-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130265067
4-[4-[2-(4-benzo[a]anthracen-7-ylphenyl)-6-phenylpyrimidin-4-yl]phenyl]isoquinoline
CID 130264209

Frequently Asked Questions

What is the IUPAC name of 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
The IUPAC name of 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile (CID 167249838) is 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile.
What is the SMILES notation for 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
The canonical SMILES for 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile is N#Cc1ccc(-c2cccc(-c3cc(-c4ccc(-c5c6ccccc6cc6c5ccc5ccccc56)cc4)nc(-c4ccccc4)n3)c2)cc1.
What is the InChIKey of 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
The InChIKey is UFOCAFWOTCWISG-UHFFFAOYSA-N. The full InChI is InChI=1S/C47H29N3/c48-30-31-17-19-32(20-18-31)37-13-8-14-39(27-37)45-29-44(49-47(50-45)36-10-2-1-3-11-36)34-21-23-35(24-22-34)46-41-16-7-5-12-38(41)28-43-40-15-6-4-9-33(40)25-26-42(43)46/h1-29H.
What are the key properties of 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile?
4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile has a molecular weight of 635.77 g/mol, XLogP of 12.14, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[6-(4-benzo[a]anthracen-7-ylphenyl)-2-phenylpyrimidin-4-yl]phenyl]benzonitrile is sourced from PubChem (CID 167249838), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).