4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine

C52H34N2 — CID 137389671

IUPAC4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)n3)c2)cc1
InChIInChI=1S/C52H34N2/c1-3-14-35(15-4-1)37-18-11-21-41(30-37)50-34-51(42-22-12-19-38(31-42)36-16-5-2-6-17-36)54-52(53-50)43-23-13-20-39(32-43)40-28-29-48-46-26-8-7-24-44(46)45-25-9-10-27-47(45)49(48)33-40/h1-34H
InChIKeyVGGVGTTUFHTVEN-UHFFFAOYSA-N
MW686.86 g/mol
LogP13.94
Rot. Bonds6

About 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine

4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine (PubChem CID 137389671) has the molecular formula C52H34N2 and a molecular weight of 686.86 g/mol. Its IUPAC name is 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine.

Molecular Properties

Compound Name4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
PubChem CID137389671
Molecular FormulaC52H34N2
Molecular Weight686.86 g/mol
Exact Mass686.27
IUPAC Name4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine
SMILESc1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)n3)c2)cc1
InChIInChI=1S/C52H34N2/c1-3-14-35(15-4-1)37-18-11-21-41(30-37)50-34-51(42-22-12-19-38(31-42)36-16-5-2-6-17-36)54-52(53-50)43-23-13-20-39(32-43)40-28-29-48-46-26-8-7-24-44(46)45-25-9-10-27-47(45)49(48)33-40/h1-34H
InChIKeyVGGVGTTUFHTVEN-UHFFFAOYSA-N
XLogP13.94
TPSA25.78 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms54
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.86
LogP ≤ 513.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine?
The IUPAC name of 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine (CID 137389671) is 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine.
What is the SMILES notation for 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine?
The canonical SMILES for 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine is c1ccc(-c2cccc(-c3cc(-c4cccc(-c5ccccc5)c4)nc(-c4cccc(-c5ccc6c7ccccc7c7ccccc7c6c5)c4)n3)c2)cc1.
What is the InChIKey of 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine?
The InChIKey is VGGVGTTUFHTVEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C52H34N2/c1-3-14-35(15-4-1)37-18-11-21-41(30-37)50-34-51(42-22-12-19-38(31-42)36-16-5-2-6-17-36)54-52(53-50)43-23-13-20-39(32-43)40-28-29-48-46-26-8-7-24-44(46)45-25-9-10-27-47(45)49(48)33-40/h1-34H.
What are the key properties of 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine?
4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine has a molecular weight of 686.86 g/mol, XLogP of 13.94, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-bis(3-phenylphenyl)-2-(3-triphenylen-2-ylphenyl)pyrimidine is sourced from PubChem (CID 137389671), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).