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

C49H31N3 — CID 130263014

IUPAC4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc(-c4cccc(-c5cccnc5)c4)n3)cc2)cc1
InChIInChI=1S/C49H31N3/c1-2-7-32(8-3-1)33-14-18-35(19-15-33)45-30-46(52-49(51-45)41-12-5-11-40(29-41)42-13-6-28-50-31-42)36-20-16-34(17-21-36)43-26-24-39-23-22-37-9-4-10-38-25-27-44(43)48(39)47(37)38/h1-31H
InChIKeyXUMJHVDKRYGMCM-UHFFFAOYSA-N
MW661.81 g/mol
LogP12.77
Rot. Bonds6

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

4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 130263014) has the molecular formula C49H31N3 and a molecular weight of 661.81 g/mol. Its IUPAC name is 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID130263014
Molecular FormulaC49H31N3
Molecular Weight661.81 g/mol
Exact Mass661.25
IUPAC Name4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc(-c4cccc(-c5cccnc5)c4)n3)cc2)cc1
InChIInChI=1S/C49H31N3/c1-2-7-32(8-3-1)33-14-18-35(19-15-33)45-30-46(52-49(51-45)41-12-5-11-40(29-41)42-13-6-28-50-31-42)36-20-16-34(17-21-36)43-26-24-39-23-22-37-9-4-10-38-25-27-44(43)48(39)47(37)38/h1-31H
InChIKeyXUMJHVDKRYGMCM-UHFFFAOYSA-N
XLogP12.77
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500661.81
LogP ≤ 512.77
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
2-[3-(6-phenylpyren-1-yl)phenyl]-4-pyridin-3-yl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 118314046
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-phenyl-6-(4-pyren-1-ylphenyl)-2-(5-pyridin-3-ylnaphthalen-1-yl)pyrimidine
CID 130263623
4-(4-fluoranthen-3-ylphenyl)-6-(4-phenylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264975
4-phenyl-2-[3-(6-phenylpyren-1-yl)phenyl]-6-(2-pyridin-3-ylphenyl)pyrimidine
CID 118313945
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
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130263667
2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;2-(3-phenylphenyl)-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine;4-[4-(4-pyren-1-ylphenyl)-6-(2-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile;4-[4-(4-pyren-1-ylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidin-2-yl]benzonitrile
CID 158049523
2-[4-(9,9-dimethylfluoren-2-yl)phenyl]-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 130264348
2-phenyl-4-(4-pyren-1-ylphenyl)-6-(4-pyridin-4-ylphenyl)pyrimidine
CID 130263646
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(4-pyridin-4-ylphenyl)pyrimidine
CID 130264041

Frequently Asked Questions

What is the IUPAC name of 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine (CID 130263014) is 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2ccc(-c3cc(-c4ccc(-c5ccc6ccc7cccc8ccc5c6c78)cc4)nc(-c4cccc(-c5cccnc5)c4)n3)cc2)cc1.
What is the InChIKey of 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is XUMJHVDKRYGMCM-UHFFFAOYSA-N. The full InChI is InChI=1S/C49H31N3/c1-2-7-32(8-3-1)33-14-18-35(19-15-33)45-30-46(52-49(51-45)41-12-5-11-40(29-41)42-13-6-28-50-31-42)36-20-16-34(17-21-36)43-26-24-39-23-22-37-9-4-10-38-25-27-44(43)48(39)47(37)38/h1-31H.
What are the key properties of 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine?
4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 661.81 g/mol, XLogP of 12.77, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-phenylphenyl)-6-(4-pyren-1-ylphenyl)-2-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 130263014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).