2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

C41H27N3 — CID 135189619

IUPAC2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cccc(-c4c5ccccc5cc5ccccc45)c3)n2)cc1
InChIInChI=1S/C41H27N3/c1-2-11-28(12-3-1)38-26-39(32-16-8-15-29(23-32)35-19-10-22-42-27-35)44-41(43-38)34-18-9-17-33(25-34)40-36-20-6-4-13-30(36)24-31-14-5-7-21-37(31)40/h1-27H
InChIKeyYAQXKZXBUDBTMY-UHFFFAOYSA-N
MW561.69 g/mol
LogP10.51
Rot. Bonds5

About 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine

2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (PubChem CID 135189619) has the molecular formula C41H27N3 and a molecular weight of 561.69 g/mol. Its IUPAC name is 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.

Molecular Properties

Compound Name2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
PubChem CID135189619
Molecular FormulaC41H27N3
Molecular Weight561.69 g/mol
Exact Mass561.22
IUPAC Name2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
SMILESc1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cccc(-c4c5ccccc5cc5ccccc45)c3)n2)cc1
InChIInChI=1S/C41H27N3/c1-2-11-28(12-3-1)38-26-39(32-16-8-15-29(23-32)35-19-10-22-42-27-35)44-41(43-38)34-18-9-17-33(25-34)40-36-20-6-4-13-30(36)24-31-14-5-7-21-37(31)40/h1-27H
InChIKeyYAQXKZXBUDBTMY-UHFFFAOYSA-N
XLogP10.51
TPSA38.67 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.69
LogP ≤ 510.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[3-(10-phenylanthracen-9-yl)phenyl]-4-(3-phenylphenyl)-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 134194394
2,4,6-tris[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 176586529
4-(4-phenylphenyl)-6-(3-pyridin-3-ylphenyl)-2-triphenylen-2-ylpyrimidine
CID 121477401
2,4-diphenyl-6-[3-(4-pyridin-3-ylnaphthalen-2-yl)phenyl]pyrimidine
CID 165168371
4-(3-naphthalen-1-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 121477404
4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)-2-(4-triphenylen-2-ylphenyl)pyrimidine
CID 159291007
4-(4-benzo[c]phenanthren-5-ylphenyl)-2-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine
CID 130264179
4-phenyl-6-[3-(10-phenylanthracen-9-yl)phenyl]-2-(3-pyridin-4-ylphenyl)pyrimidine
CID 118314097
4-(4-phenylphenyl)-2-pyridin-4-yl-6-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidine
CID 130465703
2-(3-naphthalen-2-ylphenyl)-4-(4-naphthalen-1-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenanthren-9-ylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine;4-(3-naphthalen-2-ylphenyl)-2-(3-phenylphenyl)-6-(4-pyridin-3-ylphenyl)pyrimidine
CID 161484198
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
7-[3-[6-phenyl-2-[3-(3-pyridin-3-ylphenyl)phenyl]pyrimidin-4-yl]phenyl]isoquinoline
CID 166974763

Frequently Asked Questions

What is the IUPAC name of 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The IUPAC name of 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine (CID 135189619) is 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine.
What is the SMILES notation for 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The canonical SMILES for 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is c1ccc(-c2cc(-c3cccc(-c4cccnc4)c3)nc(-c3cccc(-c4c5ccccc5cc5ccccc45)c3)n2)cc1.
What is the InChIKey of 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
The InChIKey is YAQXKZXBUDBTMY-UHFFFAOYSA-N. The full InChI is InChI=1S/C41H27N3/c1-2-11-28(12-3-1)38-26-39(32-16-8-15-29(23-32)35-19-10-22-42-27-35)44-41(43-38)34-18-9-17-33(25-34)40-36-20-6-4-13-30(36)24-31-14-5-7-21-37(31)40/h1-27H.
What are the key properties of 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine?
2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine has a molecular weight of 561.69 g/mol, XLogP of 10.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-anthracen-9-ylphenyl)-4-phenyl-6-(3-pyridin-3-ylphenyl)pyrimidine is sourced from PubChem (CID 135189619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).