4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine

C37H22FN3 — CID 130264047

IUPAC4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C37H22FN3/c38-30-16-12-24(13-17-30)33-21-34(41-37(40-33)28-10-6-23(7-11-28)29-5-2-20-39-22-29)31-18-14-27-9-8-25-3-1-4-26-15-19-32(31)36(27)35(25)26/h1-22H
InChIKeyHKJYFQAWRSHANB-UHFFFAOYSA-N
MW527.60 g/mol
LogP9.58
Rot. Bonds4

About 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine

4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130264047) has the molecular formula C37H22FN3 and a molecular weight of 527.60 g/mol. Its IUPAC name is 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
PubChem CID130264047
Molecular FormulaC37H22FN3
Molecular Weight527.60 g/mol
Exact Mass527.18
IUPAC Name4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine
SMILESFc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1
InChIInChI=1S/C37H22FN3/c38-30-16-12-24(13-17-30)33-21-34(41-37(40-33)28-10-6-23(7-11-28)29-5-2-20-39-22-29)31-18-14-27-9-8-25-3-1-4-26-15-19-32(31)36(27)35(25)26/h1-22H
InChIKeyHKJYFQAWRSHANB-UHFFFAOYSA-N
XLogP9.58
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.60
LogP ≤ 59.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264766
4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine;4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-3-ylphenyl)pyrimidine;4-(4-fluorophenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine;4-(3-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(2-pyridin-3-ylphenyl)pyrimidine
CID 161251604
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263014
4-(3-phenylphenyl)-2-[3-[5-[3-phenyl-5-[6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidin-4-yl]phenyl]-3-pyridinyl]phenyl]-6-pyren-1-ylpyrimidine
CID 130271332
4-fluoranthen-3-yl-6-phenyl-2-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264413
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264348
4-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263667
4-dibenzothiophen-2-yl-6-pyren-1-yl-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263541
4-[4-(2-phenyl-6-pyren-1-ylpyrimidin-4-yl)phenyl]isoquinoline
CID 130264340

Frequently Asked Questions

What is the IUPAC name of 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine (CID 130264047) is 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine is Fc1ccc(-c2cc(-c3ccc4ccc5cccc6ccc3c4c56)nc(-c3ccc(-c4cccnc4)cc3)n2)cc1.
What is the InChIKey of 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is HKJYFQAWRSHANB-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H22FN3/c38-30-16-12-24(13-17-30)33-21-34(41-37(40-33)28-10-6-23(7-11-28)29-5-2-20-39-22-29)31-18-14-27-9-8-25-3-1-4-26-15-19-32(31)36(27)35(25)26/h1-22H.
What are the key properties of 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine?
4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 527.60 g/mol, XLogP of 9.58, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-fluorophenyl)-6-pyren-1-yl-2-(4-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130264047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).