2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline

C46H28N4 — CID 134167637

IUPAC2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
SMILESc1cnc(-c2cccc(-c3ccc4ccc5ccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)nc5c4n3)c2)nc1
InChIInChI=1S/C46H28N4/c1-2-14-38-36(12-1)37-13-3-4-15-39(37)41-28-32(18-21-40(38)41)31-8-5-9-33(26-31)42-22-19-29-16-17-30-20-23-43(50-45(30)44(29)49-42)34-10-6-11-35(27-34)46-47-24-7-25-48-46/h1-28H
InChIKeyHYEQOIVEZDTSLG-UHFFFAOYSA-N
MW636.76 g/mol
LogP11.70
Rot. Bonds4

About 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline

2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline (PubChem CID 134167637) has the molecular formula C46H28N4 and a molecular weight of 636.76 g/mol. Its IUPAC name is 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline.

Molecular Properties

Compound Name2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
PubChem CID134167637
Molecular FormulaC46H28N4
Molecular Weight636.76 g/mol
Exact Mass636.23
IUPAC Name2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
SMILESc1cnc(-c2cccc(-c3ccc4ccc5ccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)nc5c4n3)c2)nc1
InChIInChI=1S/C46H28N4/c1-2-14-38-36(12-1)37-13-3-4-15-39(37)41-28-32(18-21-40(38)41)31-8-5-9-33(26-31)42-22-19-29-16-17-30-20-23-43(50-45(30)44(29)49-42)34-10-6-11-35(27-34)46-47-24-7-25-48-46/h1-28H
InChIKeyHYEQOIVEZDTSLG-UHFFFAOYSA-N
XLogP11.70
TPSA51.56 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500636.76
LogP ≤ 511.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-pyridin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167600
2-pyridin-2-yl-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline
CID 134167567
2-(3-triphenylen-2-ylphenyl)pyrimidine
CID 158485358
2-[3-(2,6-dipyridin-2-yl-4-pyridinyl)phenyl]-9-triphenylen-2-yl-1,10-phenanthroline
CID 134167397
2-phenyl-9-triphenylen-2-yl-1,10-phenanthroline
CID 170166669
4-(3-phenylphenyl)-2-[3-(3-triphenylen-2-ylphenyl)phenyl]pyrimidine
CID 137389682
2-phenyl-9-[4-(3-pyrimidin-2-ylphenyl)naphthalen-1-yl]-1,10-phenanthroline
CID 138725284
2-[4-[7-(2-triphenylen-2-ylquinolin-7-yl)quinolin-2-yl]phenyl]-1,10-phenanthroline
CID 164780738
2-[3-(23-thiahexacyclo[12.11.0.02,7.08,13.016,24.017,22]pentacosa-1(25),2,4,6,8,10,12,14,16(24),17(22),18,20-dodecaen-19-yl)phenyl]-1,10-phenanthroline
CID 121368462
2-(5-triphenylen-2-ylpyrimidin-2-yl)-1,10-phenanthroline
CID 129172574
2-phenyl-9-[4-(6-pyrimidin-2-ylnaphthalen-2-yl)naphthalen-1-yl]-1,10-phenanthroline
CID 134596809
2-[3-(4-phenylquinazolin-2-yl)phenyl]-9-pyrimidin-2-yl-1,10-phenanthroline
CID 171732218

Frequently Asked Questions

What is the IUPAC name of 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline?
The IUPAC name of 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline (CID 134167637) is 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline.
What is the SMILES notation for 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline?
The canonical SMILES for 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline is c1cnc(-c2cccc(-c3ccc4ccc5ccc(-c6cccc(-c7ccc8c9ccccc9c9ccccc9c8c7)c6)nc5c4n3)c2)nc1.
What is the InChIKey of 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline?
The InChIKey is HYEQOIVEZDTSLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C46H28N4/c1-2-14-38-36(12-1)37-13-3-4-15-39(37)41-28-32(18-21-40(38)41)31-8-5-9-33(26-31)42-22-19-29-16-17-30-20-23-43(50-45(30)44(29)49-42)34-10-6-11-35(27-34)46-47-24-7-25-48-46/h1-28H.
What are the key properties of 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline?
2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline has a molecular weight of 636.76 g/mol, XLogP of 11.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-pyrimidin-2-ylphenyl)-9-(3-triphenylen-2-ylphenyl)-1,10-phenanthroline is sourced from PubChem (CID 134167637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).